2-[(4R,7S,10R,13S,19S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-[[(2S,3R)-1-[2-[2-[2-[[(2S)-1-amino-6-[[(8S)-9-amino-8-(methylamino)-2,9-dioxononoxy]carbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-21-hydroxy-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)methyl]-6,9,12,15,18,24,27,30,33-nonaoxo-31-propan-2-yl-1,2-dithia-5,8,14,17,20,23,26,29,32-nonazacyclopentatriacont-22-yl]acetic acid;2-[(4R,7S,10S,13R,19S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-7-(3-carbamimidamidopropyl)-21-hydroxy-4-[[(2S,3R)-3-hydroxy-1-oxo-1-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butan-2-yl]carbamoyl]-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)methyl]-6,9,12,15,18,24,27,30,33-nonaoxo-25-(3-oxobutyl)-31-propan-2-yl-10-(3H-pyrrol-4-ylmethyl)-1,2-dithia-5,8,11,17,20,23,26,29,32-nonazacyclopentatriacont-22-yl]acetic acid

C178H265N45O47S4 — CID 163772811

IUPAC2-[(4R,7S,10R,13S,19S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-[[(2S,3R)-1-[2-[2-[2-[[(2S)-1-amino-6-[[(8S)-9-amino-8-(methylamino)-2,9-dioxononoxy]carbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-21-hydroxy-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)methyl]-6,9,12,15,18,24,27,30,33-nonaoxo-31-propan-2-yl-1,2-dithia-5,8,14,17,20,23,26,29,32-nonazacyclopentatriacont-22-yl]acetic acid;2-[(4R,7S,10S,13R,19S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-7-(3-carbamimidamidopropyl)-21-hydroxy-4-[[(2S,3R)-3-hydroxy-1-oxo-1-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butan-2-yl]carbamoyl]-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)methyl]-6,9,12,15,18,24,27,30,33-nonaoxo-25-(3-oxobutyl)-31-propan-2-yl-10-(3H-pyrrol-4-ylmethyl)-1,2-dithia-5,8,11,17,20,23,26,29,32-nonazacyclopentatriacont-22-yl]acetic acid
SMILES[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CC2=CN=CC2)NC(=O)[C@H](C)CC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(O)C(CC(=O)O)NC(=O)[C@H](CCC(C)=O)NC(=O)[C@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)CSSC[C@@H](C(=O)N[C@H](C(=O)NCCOCCOCC(C)=O)[C@@H](C)O)NC1=O.[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)CC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(O)C(CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)CSSC[C@@H](C(=O)N[C@H](C(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)OCC(=O)CCCCC[C@H](NC)C(N)=O)C(N)=O)[C@@H](C)O)NC1=O
InChIInChI=1S/C96H146N26O26S2.C82H119N19O21S2/c1-10-52(4)80(111-55(7)124)94(144)119-72-49-150-149-48-71(91(141)121-81(54(6)123)92(142)104-33-34-146-35-36-147-47-77(129)112-65(83(99)133)26-18-19-31-106-96(145)148-46-60(125)21-12-11-13-25-64(102-8)82(98)132)118-86(136)66(27-20-32-105-95(100)101)113-84(134)56(37-59-43-103-50-109-59)40-74(126)53(5)110-76(128)44-108-85(135)68(38-57-42-107-63-24-16-14-22-61(57)63)115-89(139)70(41-78(130)131)116-87(137)67(29-30-75(97)127)114-88(138)69(117-93(143)79(51(2)3)120-90(72)140)39-58-45-122(9)73-28-17-15-23-62(58)73;1-11-44(4)68(90-49(9)105)81(120)98-64-42-124-123-41-63(78(117)100-69(48(8)104)79(118)86-27-28-121-29-30-122-40-47(7)103)97-72(111)57(20-16-25-87-82(83)84)91-74(113)59(32-50-24-26-85-36-50)93-70(109)45(5)31-53(106)38-89-71(110)60(33-51-37-88-56-19-14-12-17-54(51)56)94-76(115)62(35-66(107)108)95-73(112)58(23-22-46(6)102)92-75(114)61(96-80(119)67(43(2)3)99-77(64)116)34-52-39-101(10)65-21-15-13-18-55(52)65/h14-17,22-24,28,42-43,45,50-54,56,64-72,79-81,89,102,107,115,123,139H,10-13,18-21,25-27,29-41,44,46-49H2,1-9H3,(H2,97,127)(H2,98,132)(H2,99,133)(H,103,109)(H,104,142)(H,106,145)(H,108,135)(H,110,128)(H,111,124)(H,112,129)(H,113,134)(H,114,138)(H,116,137)(H,117,143)(H,118,136)(H,119,144)(H,120,140)(H,121,141)(H,130,131)(H4,100,101,105);12-15,17-19,21,26,36-37,39,43-45,48,57-64,67-69,76,88,94,104,115H,11,16,20,22-25,27-35,38,40-42H2,1-10H3,(H,86,118)(H,89,110)(H,90,105)(H,91,113)(H,92,114)(H,93,109)(H,95,112)(H,96,119)(H,97,111)(H,98,120)(H,99,116)(H,100,117)(H,107,108)(H4,83,84,87)/t52-,53-,54+,56+,64-,65-,66-,67-,68-,69-,70?,71-,72-,79-,80-,81-,89?;44-,45+,48+,57-,58-,59-,60-,61-,62?,63-,64-,67-,68-,69-,76?/m00/s1
InChIKeyMHWWGGLRJUJPAP-PNILYHPTSA-N
MW3915.61 g/mol
LogP-6.27
Rot. Bonds83

About 2-[(4R,7S,10R,13S,19S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-[[(2S,3R)-1-[2-[2-[2-[[(2S)-1-amino-6-[[(8S)-9-amino-8-(methylamino)-2,9-dioxononoxy]carbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-21-hydroxy-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)methyl]-6,9,12,15,18,24,27,30,33-nonaoxo-31-propan-2-yl-1,2-dithia-5,8,14,17,20,23,26,29,32-nonazacyclopentatriacont-22-yl]acetic acid;2-[(4R,7S,10S,13R,19S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-7-(3-carbamimidamidopropyl)-21-hydroxy-4-[[(2S,3R)-3-hydroxy-1-oxo-1-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butan-2-yl]carbamoyl]-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)methyl]-6,9,12,15,18,24,27,30,33-nonaoxo-25-(3-oxobutyl)-31-propan-2-yl-10-(3H-pyrrol-4-ylmethyl)-1,2-dithia-5,8,11,17,20,23,26,29,32-nonazacyclopentatriacont-22-yl]acetic acid

2-[(4R,7S,10R,13S,19S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-[[(2S,3R)-1-[2-[2-[2-[[(2S)-1-amino-6-[[(8S)-9-amino-8-(methylamino)-2,9-dioxononoxy]carbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-21-hydroxy-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)methyl]-6,9,12,15,18,24,27,30,33-nonaoxo-31-propan-2-yl-1,2-dithia-5,8,14,17,20,23,26,29,32-nonazacyclopentatriacont-22-yl]acetic acid;2-[(4R,7S,10S,13R,19S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-7-(3-carbamimidamidopropyl)-21-hydroxy-4-[[(2S,3R)-3-hydroxy-1-oxo-1-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butan-2-yl]carbamoyl]-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)methyl]-6,9,12,15,18,24,27,30,33-nonaoxo-25-(3-oxobutyl)-31-propan-2-yl-10-(3H-pyrrol-4-ylmethyl)-1,2-dithia-5,8,11,17,20,23,26,29,32-nonazacyclopentatriacont-22-yl]acetic acid (PubChem CID 163772811) has the molecular formula C178H265N45O47S4 and a molecular weight of 3915.61 g/mol. Its IUPAC name is 2-[(4R,7S,10R,13S,19S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-[[(2S,3R)-1-[2-[2-[2-[[(2S)-1-amino-6-[[(8S)-9-amino-8-(methylamino)-2,9-dioxononoxy]carbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-21-hydroxy-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)methyl]-6,9,12,15,18,24,27,30,33-nonaoxo-31-propan-2-yl-1,2-dithia-5,8,14,17,20,23,26,29,32-nonazacyclopentatriacont-22-yl]acetic acid;2-[(4R,7S,10S,13R,19S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-7-(3-carbamimidamidopropyl)-21-hydroxy-4-[[(2S,3R)-3-hydroxy-1-oxo-1-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butan-2-yl]carbamoyl]-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)methyl]-6,9,12,15,18,24,27,30,33-nonaoxo-25-(3-oxobutyl)-31-propan-2-yl-10-(3H-pyrrol-4-ylmethyl)-1,2-dithia-5,8,11,17,20,23,26,29,32-nonazacyclopentatriacont-22-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R,7S,10R,13S,19S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-[[(2S,3R)-1-[2-[2-[2-[[(2S)-1-amino-6-[[(8S)-9-amino-8-(methylamino)-2,9-dioxononoxy]carbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-21-hydroxy-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)methyl]-6,9,12,15,18,24,27,30,33-nonaoxo-31-propan-2-yl-1,2-dithia-5,8,14,17,20,23,26,29,32-nonazacyclopentatriacont-22-yl]acetic acid;2-[(4R,7S,10S,13R,19S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-7-(3-carbamimidamidopropyl)-21-hydroxy-4-[[(2S,3R)-3-hydroxy-1-oxo-1-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butan-2-yl]carbamoyl]-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)methyl]-6,9,12,15,18,24,27,30,33-nonaoxo-25-(3-oxobutyl)-31-propan-2-yl-10-(3H-pyrrol-4-ylmethyl)-1,2-dithia-5,8,11,17,20,23,26,29,32-nonazacyclopentatriacont-22-yl]acetic acid
PubChem CID163772811
Molecular FormulaC178H265N45O47S4
Molecular Weight3915.61 g/mol
Exact Mass3912.86
IUPAC Name2-[(4R,7S,10R,13S,19S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-[[(2S,3R)-1-[2-[2-[2-[[(2S)-1-amino-6-[[(8S)-9-amino-8-(methylamino)-2,9-dioxononoxy]carbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-21-hydroxy-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)methyl]-6,9,12,15,18,24,27,30,33-nonaoxo-31-propan-2-yl-1,2-dithia-5,8,14,17,20,23,26,29,32-nonazacyclopentatriacont-22-yl]acetic acid;2-[(4R,7S,10S,13R,19S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-7-(3-carbamimidamidopropyl)-21-hydroxy-4-[[(2S,3R)-3-hydroxy-1-oxo-1-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butan-2-yl]carbamoyl]-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)methyl]-6,9,12,15,18,24,27,30,33-nonaoxo-25-(3-oxobutyl)-31-propan-2-yl-10-(3H-pyrrol-4-ylmethyl)-1,2-dithia-5,8,11,17,20,23,26,29,32-nonazacyclopentatriacont-22-yl]acetic acid
SMILES[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CC2=CN=CC2)NC(=O)[C@H](C)CC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(O)C(CC(=O)O)NC(=O)[C@H](CCC(C)=O)NC(=O)[C@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)CSSC[C@@H](C(=O)N[C@H](C(=O)NCCOCCOCC(C)=O)[C@@H](C)O)NC1=O.[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)CC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(O)C(CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)CSSC[C@@H](C(=O)N[C@H](C(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)OCC(=O)CCCCC[C@H](NC)C(N)=O)C(N)=O)[C@@H](C)O)NC1=O
InChIInChI=1S/C96H146N26O26S2.C82H119N19O21S2/c1-10-52(4)80(111-55(7)124)94(144)119-72-49-150-149-48-71(91(141)121-81(54(6)123)92(142)104-33-34-146-35-36-147-47-77(129)112-65(83(99)133)26-18-19-31-106-96(145)148-46-60(125)21-12-11-13-25-64(102-8)82(98)132)118-86(136)66(27-20-32-105-95(100)101)113-84(134)56(37-59-43-103-50-109-59)40-74(126)53(5)110-76(128)44-108-85(135)68(38-57-42-107-63-24-16-14-22-61(57)63)115-89(139)70(41-78(130)131)116-87(137)67(29-30-75(97)127)114-88(138)69(117-93(143)79(51(2)3)120-90(72)140)39-58-45-122(9)73-28-17-15-23-62(58)73;1-11-44(4)68(90-49(9)105)81(120)98-64-42-124-123-41-63(78(117)100-69(48(8)104)79(118)86-27-28-121-29-30-122-40-47(7)103)97-72(111)57(20-16-25-87-82(83)84)91-74(113)59(32-50-24-26-85-36-50)93-70(109)45(5)31-53(106)38-89-71(110)60(33-51-37-88-56-19-14-12-17-54(51)56)94-76(115)62(35-66(107)108)95-73(112)58(23-22-46(6)102)92-75(114)61(96-80(119)67(43(2)3)99-77(64)116)34-52-39-101(10)65-21-15-13-18-55(52)65/h14-17,22-24,28,42-43,45,50-54,56,64-72,79-81,89,102,107,115,123,139H,10-13,18-21,25-27,29-41,44,46-49H2,1-9H3,(H2,97,127)(H2,98,132)(H2,99,133)(H,103,109)(H,104,142)(H,106,145)(H,108,135)(H,110,128)(H,111,124)(H,112,129)(H,113,134)(H,114,138)(H,116,137)(H,117,143)(H,118,136)(H,119,144)(H,120,140)(H,121,141)(H,130,131)(H4,100,101,105);12-15,17-19,21,26,36-37,39,43-45,48,57-64,67-69,76,88,94,104,115H,11,16,20,22-25,27-35,38,40-42H2,1-10H3,(H,86,118)(H,89,110)(H,90,105)(H,91,113)(H,92,114)(H,93,109)(H,95,112)(H,96,119)(H,97,111)(H,98,120)(H,99,116)(H,100,117)(H,107,108)(H4,83,84,87)/t52-,53-,54+,56+,64-,65-,66-,67-,68-,69-,70?,71-,72-,79-,80-,81-,89?;44-,45+,48+,57-,58-,59-,60-,61-,62?,63-,64-,67-,68-,69-,76?/m00/s1
InChIKeyMHWWGGLRJUJPAP-PNILYHPTSA-N
XLogP-6.27
TPSA1415.26 Ų
H-Bond Donors47
H-Bond Acceptors58
Rotatable Bonds83
Heavy Atoms274
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003915.61
LogP ≤ 5-6.27
H-Bond Donors ≤ 547
H-Bond Acceptors ≤ 1058

Analyze 2-[(4R,7S,10R,13S,19S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-[[(2S,3R)-1-[2-[2-[2-[[(2S)-1-amino-6-[[(8S)-9-amino-8-(methylamino)-2,9-dioxononoxy]carbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-21-hydroxy-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)methyl]-6,9,12,15,18,24,27,30,33-nonaoxo-31-propan-2-yl-1,2-dithia-5,8,14,17,20,23,26,29,32-nonazacyclopentatriacont-22-yl]acetic acid;2-[(4R,7S,10S,13R,19S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-7-(3-carbamimidamidopropyl)-21-hydroxy-4-[[(2S,3R)-3-hydroxy-1-oxo-1-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butan-2-yl]carbamoyl]-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)methyl]-6,9,12,15,18,24,27,30,33-nonaoxo-25-(3-oxobutyl)-31-propan-2-yl-10-(3H-pyrrol-4-ylmethyl)-1,2-dithia-5,8,11,17,20,23,26,29,32-nonazacyclopentatriacont-22-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4R,7S,10R,13S,19S,22R,25S,28R,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-10,13-bis(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-28,31-di(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-22-yl]acetic acid
CID 91933225
(2R,3R)-2-[[(4R,7S,10R,13R,19S,22R,25S,28R,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-22-(carboxymethyl)-10-(1H-imidazol-5-ylmethyl)-19,28-bis(1H-indol-3-ylmethyl)-13-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-31-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-hydroxybutanoic acid
CID 91933224
(4S)-4-acetamido-5-[[(2S)-1-[[(2S,3S)-1-[[(4R,7S,10S,13S,19S,22S,25S,28S,31S,34R)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-22-(carboxymethyl)-10-(1H-imidazol-5-ylmethyl)-19,28-bis(1H-indol-3-ylmethyl)-13-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-31-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 118730535
2-[(4R,7S,10S,13S,19S,22S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-25-(3-amino-3-oxopropyl)-7-butyl-4-[[(2S,3R)-1-(ethylamino)-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)methyl]-6,9,12,15,18,21,24,27,30,33-decaoxo-31-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-22-yl]acetic acid
CID 176734897
2-[(4R,7R,10R,13S,19S,22R,25S,28R,31S,34R)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-34-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-10-(1H-imidazol-5-ylmethyl)-19,28-bis(1H-indol-3-ylmethyl)-13-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-31-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-22-yl]acetic acid
CID 91933221
(2S,3R)-2-[[(4R,7S,10S,13S,19S,22S,25S,28R,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-22-(carboxymethyl)-28-(2,3-dihydro-1H-inden-2-yl)-10-(1H-imidazol-4-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-31-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-hydroxybutanoic acid
CID 135804849
2-[(4R,7S,10S,13S,19S,22S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-25-(3-amino-3-oxopropyl)-28-(cyclohexylmethyl)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-31-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-22-yl]acetic acid
CID 73350241
2-[(4R,7S,10S,13S,19S,22S,25S,28S,31S,34R)-34-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-10-(1H-imidazol-5-ylmethyl)-19,28-bis(1H-indol-3-ylmethyl)-13-(naphthalen-1-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-31-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-22-yl]acetic acid
CID 118730541
2-[(7S,13S,19S,22S,28S)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-34-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-25-(3-amino-3-oxopropyl)-7-[3-(diaminomethylideneamino)propyl]-10,13-bis(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-28,31-di(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-22-yl]acetic acid
CID 134812788
2-[(4R,7S,10S,13S,19S,22S,25S,28S,31S,34R)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-34-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-25-(3-amino-3-oxopropyl)-7-[3-(diaminomethylideneamino)propyl]-10,13-bis(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-28,31-di(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-22-yl]acetic acid;methane
CID 172873810
(3S)-3-[3-[2-[2-[2-[2-[2-[2-[[(2R)-2-(3-azidopropanoylamino)-5-carbamimidamidopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-25-(1H-imidazol-4-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-4-oxobutanoic acid
CID 155459935
(3S)-3-[3-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[[(4S,7S,13R,16S,22S,25S,28S,31R,34S)-22-(2-aminoethyl)-4-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-[2-(1H-imidazol-4-yl)ethyl]-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-4-oxobutanoic acid
CID 170179681

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,7S,10R,13S,19S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-[[(2S,3R)-1-[2-[2-[2-[[(2S)-1-amino-6-[[(8S)-9-amino-8-(methylamino)-2,9-dioxononoxy]carbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-21-hydroxy-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)methyl]-6,9,12,15,18,24,27,30,33-nonaoxo-31-propan-2-yl-1,2-dithia-5,8,14,17,20,23,26,29,32-nonazacyclopentatriacont-22-yl]acetic acid;2-[(4R,7S,10S,13R,19S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-7-(3-carbamimidamidopropyl)-21-hydroxy-4-[[(2S,3R)-3-hydroxy-1-oxo-1-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butan-2-yl]carbamoyl]-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)methyl]-6,9,12,15,18,24,27,30,33-nonaoxo-25-(3-oxobutyl)-31-propan-2-yl-10-(3H-pyrrol-4-ylmethyl)-1,2-dithia-5,8,11,17,20,23,26,29,32-nonazacyclopentatriacont-22-yl]acetic acid?
The IUPAC name of 2-[(4R,7S,10R,13S,19S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-[[(2S,3R)-1-[2-[2-[2-[[(2S)-1-amino-6-[[(8S)-9-amino-8-(methylamino)-2,9-dioxononoxy]carbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-21-hydroxy-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)methyl]-6,9,12,15,18,24,27,30,33-nonaoxo-31-propan-2-yl-1,2-dithia-5,8,14,17,20,23,26,29,32-nonazacyclopentatriacont-22-yl]acetic acid;2-[(4R,7S,10S,13R,19S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-7-(3-carbamimidamidopropyl)-21-hydroxy-4-[[(2S,3R)-3-hydroxy-1-oxo-1-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butan-2-yl]carbamoyl]-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)methyl]-6,9,12,15,18,24,27,30,33-nonaoxo-25-(3-oxobutyl)-31-propan-2-yl-10-(3H-pyrrol-4-ylmethyl)-1,2-dithia-5,8,11,17,20,23,26,29,32-nonazacyclopentatriacont-22-yl]acetic acid (CID 163772811) is 2-[(4R,7S,10R,13S,19S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-[[(2S,3R)-1-[2-[2-[2-[[(2S)-1-amino-6-[[(8S)-9-amino-8-(methylamino)-2,9-dioxononoxy]carbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-21-hydroxy-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)methyl]-6,9,12,15,18,24,27,30,33-nonaoxo-31-propan-2-yl-1,2-dithia-5,8,14,17,20,23,26,29,32-nonazacyclopentatriacont-22-yl]acetic acid;2-[(4R,7S,10S,13R,19S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-7-(3-carbamimidamidopropyl)-21-hydroxy-4-[[(2S,3R)-3-hydroxy-1-oxo-1-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butan-2-yl]carbamoyl]-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)methyl]-6,9,12,15,18,24,27,30,33-nonaoxo-25-(3-oxobutyl)-31-propan-2-yl-10-(3H-pyrrol-4-ylmethyl)-1,2-dithia-5,8,11,17,20,23,26,29,32-nonazacyclopentatriacont-22-yl]acetic acid.
What is the SMILES notation for 2-[(4R,7S,10R,13S,19S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-[[(2S,3R)-1-[2-[2-[2-[[(2S)-1-amino-6-[[(8S)-9-amino-8-(methylamino)-2,9-dioxononoxy]carbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-21-hydroxy-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)methyl]-6,9,12,15,18,24,27,30,33-nonaoxo-31-propan-2-yl-1,2-dithia-5,8,14,17,20,23,26,29,32-nonazacyclopentatriacont-22-yl]acetic acid;2-[(4R,7S,10S,13R,19S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-7-(3-carbamimidamidopropyl)-21-hydroxy-4-[[(2S,3R)-3-hydroxy-1-oxo-1-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butan-2-yl]carbamoyl]-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)methyl]-6,9,12,15,18,24,27,30,33-nonaoxo-25-(3-oxobutyl)-31-propan-2-yl-10-(3H-pyrrol-4-ylmethyl)-1,2-dithia-5,8,11,17,20,23,26,29,32-nonazacyclopentatriacont-22-yl]acetic acid?
The canonical SMILES for 2-[(4R,7S,10R,13S,19S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-[[(2S,3R)-1-[2-[2-[2-[[(2S)-1-amino-6-[[(8S)-9-amino-8-(methylamino)-2,9-dioxononoxy]carbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-21-hydroxy-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)methyl]-6,9,12,15,18,24,27,30,33-nonaoxo-31-propan-2-yl-1,2-dithia-5,8,14,17,20,23,26,29,32-nonazacyclopentatriacont-22-yl]acetic acid;2-[(4R,7S,10S,13R,19S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-7-(3-carbamimidamidopropyl)-21-hydroxy-4-[[(2S,3R)-3-hydroxy-1-oxo-1-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butan-2-yl]carbamoyl]-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)methyl]-6,9,12,15,18,24,27,30,33-nonaoxo-25-(3-oxobutyl)-31-propan-2-yl-10-(3H-pyrrol-4-ylmethyl)-1,2-dithia-5,8,11,17,20,23,26,29,32-nonazacyclopentatriacont-22-yl]acetic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CC2=CN=CC2)NC(=O)[C@H](C)CC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(O)C(CC(=O)O)NC(=O)[C@H](CCC(C)=O)NC(=O)[C@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)CSSC[C@@H](C(=O)N[C@H](C(=O)NCCOCCOCC(C)=O)[C@@H](C)O)NC1=O.[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)CC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(O)C(CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)CSSC[C@@H](C(=O)N[C@H](C(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)OCC(=O)CCCCC[C@H](NC)C(N)=O)C(N)=O)[C@@H](C)O)NC1=O.
What is the InChIKey of 2-[(4R,7S,10R,13S,19S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-[[(2S,3R)-1-[2-[2-[2-[[(2S)-1-amino-6-[[(8S)-9-amino-8-(methylamino)-2,9-dioxononoxy]carbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-21-hydroxy-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)methyl]-6,9,12,15,18,24,27,30,33-nonaoxo-31-propan-2-yl-1,2-dithia-5,8,14,17,20,23,26,29,32-nonazacyclopentatriacont-22-yl]acetic acid;2-[(4R,7S,10S,13R,19S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-7-(3-carbamimidamidopropyl)-21-hydroxy-4-[[(2S,3R)-3-hydroxy-1-oxo-1-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butan-2-yl]carbamoyl]-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)methyl]-6,9,12,15,18,24,27,30,33-nonaoxo-25-(3-oxobutyl)-31-propan-2-yl-10-(3H-pyrrol-4-ylmethyl)-1,2-dithia-5,8,11,17,20,23,26,29,32-nonazacyclopentatriacont-22-yl]acetic acid?
The InChIKey is MHWWGGLRJUJPAP-PNILYHPTSA-N. The full InChI is InChI=1S/C96H146N26O26S2.C82H119N19O21S2/c1-10-52(4)80(111-55(7)124)94(144)119-72-49-150-149-48-71(91(141)121-81(54(6)123)92(142)104-33-34-146-35-36-147-47-77(129)112-65(83(99)133)26-18-19-31-106-96(145)148-46-60(125)21-12-11-13-25-64(102-8)82(98)132)118-86(136)66(27-20-32-105-95(100)101)113-84(134)56(37-59-43-103-50-109-59)40-74(126)53(5)110-76(128)44-108-85(135)68(38-57-42-107-63-24-16-14-22-61(57)63)115-89(139)70(41-78(130)131)116-87(137)67(29-30-75(97)127)114-88(138)69(117-93(143)79(51(2)3)120-90(72)140)39-58-45-122(9)73-28-17-15-23-62(58)73;1-11-44(4)68(90-49(9)105)81(120)98-64-42-124-123-41-63(78(117)100-69(48(8)104)79(118)86-27-28-121-29-30-122-40-47(7)103)97-72(111)57(20-16-25-87-82(83)84)91-74(113)59(32-50-24-26-85-36-50)93-70(109)45(5)31-53(106)38-89-71(110)60(33-51-37-88-56-19-14-12-17-54(51)56)94-76(115)62(35-66(107)108)95-73(112)58(23-22-46(6)102)92-75(114)61(96-80(119)67(43(2)3)99-77(64)116)34-52-39-101(10)65-21-15-13-18-55(52)65/h14-17,22-24,28,42-43,45,50-54,56,64-72,79-81,89,102,107,115,123,139H,10-13,18-21,25-27,29-41,44,46-49H2,1-9H3,(H2,97,127)(H2,98,132)(H2,99,133)(H,103,109)(H,104,142)(H,106,145)(H,108,135)(H,110,128)(H,111,124)(H,112,129)(H,113,134)(H,114,138)(H,116,137)(H,117,143)(H,118,136)(H,119,144)(H,120,140)(H,121,141)(H,130,131)(H4,100,101,105);12-15,17-19,21,26,36-37,39,43-45,48,57-64,67-69,76,88,94,104,115H,11,16,20,22-25,27-35,38,40-42H2,1-10H3,(H,86,118)(H,89,110)(H,90,105)(H,91,113)(H,92,114)(H,93,109)(H,95,112)(H,96,119)(H,97,111)(H,98,120)(H,99,116)(H,100,117)(H,107,108)(H4,83,84,87)/t52-,53-,54+,56+,64-,65-,66-,67-,68-,69-,70?,71-,72-,79-,80-,81-,89?;44-,45+,48+,57-,58-,59-,60-,61-,62?,63-,64-,67-,68-,69-,76?/m00/s1.
What are the key properties of 2-[(4R,7S,10R,13S,19S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-[[(2S,3R)-1-[2-[2-[2-[[(2S)-1-amino-6-[[(8S)-9-amino-8-(methylamino)-2,9-dioxononoxy]carbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-21-hydroxy-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)methyl]-6,9,12,15,18,24,27,30,33-nonaoxo-31-propan-2-yl-1,2-dithia-5,8,14,17,20,23,26,29,32-nonazacyclopentatriacont-22-yl]acetic acid;2-[(4R,7S,10S,13R,19S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-7-(3-carbamimidamidopropyl)-21-hydroxy-4-[[(2S,3R)-3-hydroxy-1-oxo-1-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butan-2-yl]carbamoyl]-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)methyl]-6,9,12,15,18,24,27,30,33-nonaoxo-25-(3-oxobutyl)-31-propan-2-yl-10-(3H-pyrrol-4-ylmethyl)-1,2-dithia-5,8,11,17,20,23,26,29,32-nonazacyclopentatriacont-22-yl]acetic acid?
2-[(4R,7S,10R,13S,19S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-[[(2S,3R)-1-[2-[2-[2-[[(2S)-1-amino-6-[[(8S)-9-amino-8-(methylamino)-2,9-dioxononoxy]carbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-21-hydroxy-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)methyl]-6,9,12,15,18,24,27,30,33-nonaoxo-31-propan-2-yl-1,2-dithia-5,8,14,17,20,23,26,29,32-nonazacyclopentatriacont-22-yl]acetic acid;2-[(4R,7S,10S,13R,19S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-7-(3-carbamimidamidopropyl)-21-hydroxy-4-[[(2S,3R)-3-hydroxy-1-oxo-1-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butan-2-yl]carbamoyl]-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)methyl]-6,9,12,15,18,24,27,30,33-nonaoxo-25-(3-oxobutyl)-31-propan-2-yl-10-(3H-pyrrol-4-ylmethyl)-1,2-dithia-5,8,11,17,20,23,26,29,32-nonazacyclopentatriacont-22-yl]acetic acid has a molecular weight of 3915.61 g/mol, XLogP of -6.27, 83 rotatable bonds, 47 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,7S,10R,13S,19S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-[[(2S,3R)-1-[2-[2-[2-[[(2S)-1-amino-6-[[(8S)-9-amino-8-(methylamino)-2,9-dioxononoxy]carbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-21-hydroxy-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)methyl]-6,9,12,15,18,24,27,30,33-nonaoxo-31-propan-2-yl-1,2-dithia-5,8,14,17,20,23,26,29,32-nonazacyclopentatriacont-22-yl]acetic acid;2-[(4R,7S,10S,13R,19S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-7-(3-carbamimidamidopropyl)-21-hydroxy-4-[[(2S,3R)-3-hydroxy-1-oxo-1-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butan-2-yl]carbamoyl]-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)methyl]-6,9,12,15,18,24,27,30,33-nonaoxo-25-(3-oxobutyl)-31-propan-2-yl-10-(3H-pyrrol-4-ylmethyl)-1,2-dithia-5,8,11,17,20,23,26,29,32-nonazacyclopentatriacont-22-yl]acetic acid is sourced from PubChem (CID 163772811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).