(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-12-[(4-tert-butylbenzoyl)amino]-8-carbamoyl-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(naphthalene-2-carbonylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-6-oxo-12-[(2,4,6-trimethylbenzoyl)amino]dodecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid

C209H256F3N21O54S3 — CID 161299455

IUPAC(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-12-[(4-tert-butylbenzoyl)amino]-8-carbamoyl-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(naphthalene-2-carbonylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-6-oxo-12-[(2,4,6-trimethylbenzoyl)amino]dodecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid
SMILESCOc1ccc(S(=O)(=O)N[C@H](CC(=O)O)C(=O)C[C@@H](CCC(=O)O)C(=O)NCC(=O)CC(Cc2cccc(F)c2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)C[C@@H](CCC(=O)O)C(=O)NCCCCCC(=O)C[C@@H](CCCCNC(=O)c2ccc3ccccc3c2)C(N)=O)cc1.COc1ccc(S(=O)(=O)N[C@H](CC(=O)O)C(=O)C[C@@H](CCC(=O)O)C(=O)NCC(=O)C[C@@H](Cc2cccc(F)c2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)C[C@@H](CCC(=O)O)C(=O)NCCCCCC(=O)C[C@@H](CCCCNC(=O)c2c(C)cc(C)cc2C)C(N)=O)cc1.COc1ccc(S(=O)(=O)N[C@H](CC(=O)O)C(=O)C[C@@H](CCC(=O)O)C(=O)NCC(=O)C[C@@H](Cc2cccc(F)c2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)C[C@@H](CCC(=O)O)C(=O)NCCCCCC(=O)C[C@@H](CCCCNC(=O)c2ccc(C(C)(C)C)cc2)C(N)=O)cc1
InChIInChI=1S/C70H82FN7O18S.C70H88FN7O18S.C69H86FN7O18S/c1-96-55-24-26-56(27-25-55)97(94,95)78-60(40-65(87)88)62(82)39-49(23-29-64(85)86)69(92)76-42-54(80)36-50(32-43-12-11-16-52(71)33-43)70(93)77-59(37-51-41-75-58-19-7-6-18-57(51)58)61(81)38-48(22-28-63(83)84)68(91)73-30-9-2-3-17-53(79)35-46(66(72)89)15-8-10-31-74-67(90)47-21-20-44-13-4-5-14-45(44)34-47;1-70(2,3)50-23-19-44(20-24-50)66(90)73-32-11-9-14-45(65(72)89)35-52(79)16-6-5-10-31-74-67(91)46(21-29-62(83)84)38-60(81)58(37-49-41-75-57-18-8-7-17-56(49)57)77-69(93)48(33-43-13-12-15-51(71)34-43)36-53(80)42-76-68(92)47(22-30-63(85)86)39-61(82)59(40-64(87)88)78-97(94,95)55-27-25-54(96-4)26-28-55;1-41-29-42(2)64(43(3)30-41)69(92)73-28-11-9-14-45(65(71)88)33-51(78)16-6-5-10-27-72-66(89)46(19-25-61(82)83)36-59(80)57(35-49-39-74-56-18-8-7-17-55(49)56)76-68(91)48(31-44-13-12-15-50(70)32-44)34-52(79)40-75-67(90)47(20-26-62(84)85)37-60(81)58(38-63(86)87)77-96(93,94)54-23-21-53(95-4)22-24-54/h4-7,11-14,16,18-21,24-27,33-34,41,46,48-50,59-60,75,78H,2-3,8-10,15,17,22-23,28-32,35-40,42H2,1H3,(H2,72,89)(H,73,91)(H,74,90)(H,76,92)(H,77,93)(H,83,84)(H,85,86)(H,87,88);7-8,12-13,15,17-20,23-28,34,41,45-48,58-59,75,78H,5-6,9-11,14,16,21-22,29-33,35-40,42H2,1-4H3,(H2,72,89)(H,73,90)(H,74,91)(H,76,92)(H,77,93)(H,83,84)(H,85,86)(H,87,88);7-8,12-13,15,17-18,21-24,29-30,32,39,45-48,57-58,74,77H,5-6,9-11,14,16,19-20,25-28,31,33-38,40H2,1-4H3,(H2,71,88)(H,72,89)(H,73,92)(H,75,90)(H,76,91)(H,82,83)(H,84,85)(H,86,87)/t46-,48-,49-,50?,59+,60-;45-,46-,47-,48-,58+,59-;45-,46-,47-,48-,57+,58-/m111/s1
InChIKeyVHKHVSLTYSFAQJ-TUQMOLDXSA-N
MW4079.63 g/mol
LogP19.33
Rot. Bonds135

About (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-12-[(4-tert-butylbenzoyl)amino]-8-carbamoyl-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(naphthalene-2-carbonylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-6-oxo-12-[(2,4,6-trimethylbenzoyl)amino]dodecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid

(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-12-[(4-tert-butylbenzoyl)amino]-8-carbamoyl-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(naphthalene-2-carbonylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-6-oxo-12-[(2,4,6-trimethylbenzoyl)amino]dodecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid (PubChem CID 161299455) has the molecular formula C209H256F3N21O54S3 and a molecular weight of 4079.63 g/mol. Its IUPAC name is (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-12-[(4-tert-butylbenzoyl)amino]-8-carbamoyl-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(naphthalene-2-carbonylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-6-oxo-12-[(2,4,6-trimethylbenzoyl)amino]dodecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid.

Molecular Properties

Compound Name(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-12-[(4-tert-butylbenzoyl)amino]-8-carbamoyl-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(naphthalene-2-carbonylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-6-oxo-12-[(2,4,6-trimethylbenzoyl)amino]dodecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid
PubChem CID161299455
Molecular FormulaC209H256F3N21O54S3
Molecular Weight4079.63 g/mol
Exact Mass4076.70
IUPAC Name(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-12-[(4-tert-butylbenzoyl)amino]-8-carbamoyl-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(naphthalene-2-carbonylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-6-oxo-12-[(2,4,6-trimethylbenzoyl)amino]dodecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid
SMILESCOc1ccc(S(=O)(=O)N[C@H](CC(=O)O)C(=O)C[C@@H](CCC(=O)O)C(=O)NCC(=O)CC(Cc2cccc(F)c2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)C[C@@H](CCC(=O)O)C(=O)NCCCCCC(=O)C[C@@H](CCCCNC(=O)c2ccc3ccccc3c2)C(N)=O)cc1.COc1ccc(S(=O)(=O)N[C@H](CC(=O)O)C(=O)C[C@@H](CCC(=O)O)C(=O)NCC(=O)C[C@@H](Cc2cccc(F)c2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)C[C@@H](CCC(=O)O)C(=O)NCCCCCC(=O)C[C@@H](CCCCNC(=O)c2c(C)cc(C)cc2C)C(N)=O)cc1.COc1ccc(S(=O)(=O)N[C@H](CC(=O)O)C(=O)C[C@@H](CCC(=O)O)C(=O)NCC(=O)C[C@@H](Cc2cccc(F)c2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)C[C@@H](CCC(=O)O)C(=O)NCCCCCC(=O)C[C@@H](CCCCNC(=O)c2ccc(C(C)(C)C)cc2)C(N)=O)cc1
InChIInChI=1S/C70H82FN7O18S.C70H88FN7O18S.C69H86FN7O18S/c1-96-55-24-26-56(27-25-55)97(94,95)78-60(40-65(87)88)62(82)39-49(23-29-64(85)86)69(92)76-42-54(80)36-50(32-43-12-11-16-52(71)33-43)70(93)77-59(37-51-41-75-58-19-7-6-18-57(51)58)61(81)38-48(22-28-63(83)84)68(91)73-30-9-2-3-17-53(79)35-46(66(72)89)15-8-10-31-74-67(90)47-21-20-44-13-4-5-14-45(44)34-47;1-70(2,3)50-23-19-44(20-24-50)66(90)73-32-11-9-14-45(65(72)89)35-52(79)16-6-5-10-31-74-67(91)46(21-29-62(83)84)38-60(81)58(37-49-41-75-57-18-8-7-17-56(49)57)77-69(93)48(33-43-13-12-15-51(71)34-43)36-53(80)42-76-68(92)47(22-30-63(85)86)39-61(82)59(40-64(87)88)78-97(94,95)55-27-25-54(96-4)26-28-55;1-41-29-42(2)64(43(3)30-41)69(92)73-28-11-9-14-45(65(71)88)33-51(78)16-6-5-10-27-72-66(89)46(19-25-61(82)83)36-59(80)57(35-49-39-74-56-18-8-7-17-55(49)56)76-68(91)48(31-44-13-12-15-50(70)32-44)34-52(79)40-75-67(90)47(20-26-62(84)85)37-60(81)58(38-63(86)87)77-96(93,94)54-23-21-53(95-4)22-24-54/h4-7,11-14,16,18-21,24-27,33-34,41,46,48-50,59-60,75,78H,2-3,8-10,15,17,22-23,28-32,35-40,42H2,1H3,(H2,72,89)(H,73,91)(H,74,90)(H,76,92)(H,77,93)(H,83,84)(H,85,86)(H,87,88);7-8,12-13,15,17-20,23-28,34,41,45-48,58-59,75,78H,5-6,9-11,14,16,21-22,29-33,35-40,42H2,1-4H3,(H2,72,89)(H,73,90)(H,74,91)(H,76,92)(H,77,93)(H,83,84)(H,85,86)(H,87,88);7-8,12-13,15,17-18,21-24,29-30,32,39,45-48,57-58,74,77H,5-6,9-11,14,16,19-20,25-28,31,33-38,40H2,1-4H3,(H2,71,88)(H,72,89)(H,73,92)(H,75,90)(H,76,91)(H,82,83)(H,84,85)(H,86,87)/t46-,48-,49-,50?,59+,60-;45-,46-,47-,48-,58+,59-;45-,46-,47-,48-,57+,58-/m111/s1
InChIKeyVHKHVSLTYSFAQJ-TUQMOLDXSA-N
XLogP19.33
TPSA1232.58 Ų
H-Bond Donors30
H-Bond Acceptors45
Rotatable Bonds135
Heavy Atoms290
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004079.63
LogP ≤ 519.33
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1045

Analyze (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-12-[(4-tert-butylbenzoyl)amino]-8-carbamoyl-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(naphthalene-2-carbonylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-6-oxo-12-[(2,4,6-trimethylbenzoyl)amino]dodecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid with MolForge

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Related Compounds

(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(naphthalene-2-carbonylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid
CID 161299456
(3R,6R)-3-[(4-bromo-2-methylphenyl)sulfonylamino]-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-[(4-methylbenzoyl)amino]-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-4-oxononanedioic acid
CID 158031119
(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(methylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-(methylamino)-4-oxononanedioic acid
CID 158655154
(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(methylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-(methylamino)-4-oxononanedioic acid;propan-1-amine;propane;tungsten(2+)
CID 158655153
(4S)-5-[[6-[[(2S)-1-amino-1-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]hexan-2-yl]amino]-6-oxohexyl]amino]-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2R)-3-carboxy-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 89349046
5-[[6-[[1-amino-1-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]hexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 123549294
bis[2-(2-ethoxyethoxy)ethyl] (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-carbamoyl-8-[2-(2-ethoxyethoxy)ethoxy]-1-(1H-indol-3-yl)-3,8-dioxooctan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioate;1-O-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] 9-O-[2-(2-ethoxyethoxy)ethyl] (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-carbamoyl-8-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-1-(1H-indol-3-yl)-3,8-dioxooctan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioate
CID 161209926
5-[[6-[[1-amino-6-(naphthalene-2-carbonylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 123778497
5-[[6-[[1-amino-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[2-[[2-[(4-bromophenyl)sulfonylamino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 123940369
5-[[6-[[1-amino-6-(3-methylbutanoylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 123153665
5-amino-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(3,5-dimethylphenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 123935522
5-amino-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 123792998

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-12-[(4-tert-butylbenzoyl)amino]-8-carbamoyl-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(naphthalene-2-carbonylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-6-oxo-12-[(2,4,6-trimethylbenzoyl)amino]dodecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid?
The IUPAC name of (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-12-[(4-tert-butylbenzoyl)amino]-8-carbamoyl-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(naphthalene-2-carbonylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-6-oxo-12-[(2,4,6-trimethylbenzoyl)amino]dodecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid (CID 161299455) is (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-12-[(4-tert-butylbenzoyl)amino]-8-carbamoyl-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(naphthalene-2-carbonylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-6-oxo-12-[(2,4,6-trimethylbenzoyl)amino]dodecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid.
What is the SMILES notation for (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-12-[(4-tert-butylbenzoyl)amino]-8-carbamoyl-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(naphthalene-2-carbonylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-6-oxo-12-[(2,4,6-trimethylbenzoyl)amino]dodecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid?
The canonical SMILES for (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-12-[(4-tert-butylbenzoyl)amino]-8-carbamoyl-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(naphthalene-2-carbonylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-6-oxo-12-[(2,4,6-trimethylbenzoyl)amino]dodecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid is COc1ccc(S(=O)(=O)N[C@H](CC(=O)O)C(=O)C[C@@H](CCC(=O)O)C(=O)NCC(=O)CC(Cc2cccc(F)c2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)C[C@@H](CCC(=O)O)C(=O)NCCCCCC(=O)C[C@@H](CCCCNC(=O)c2ccc3ccccc3c2)C(N)=O)cc1.COc1ccc(S(=O)(=O)N[C@H](CC(=O)O)C(=O)C[C@@H](CCC(=O)O)C(=O)NCC(=O)C[C@@H](Cc2cccc(F)c2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)C[C@@H](CCC(=O)O)C(=O)NCCCCCC(=O)C[C@@H](CCCCNC(=O)c2c(C)cc(C)cc2C)C(N)=O)cc1.COc1ccc(S(=O)(=O)N[C@H](CC(=O)O)C(=O)C[C@@H](CCC(=O)O)C(=O)NCC(=O)C[C@@H](Cc2cccc(F)c2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)C[C@@H](CCC(=O)O)C(=O)NCCCCCC(=O)C[C@@H](CCCCNC(=O)c2ccc(C(C)(C)C)cc2)C(N)=O)cc1.
What is the InChIKey of (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-12-[(4-tert-butylbenzoyl)amino]-8-carbamoyl-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(naphthalene-2-carbonylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-6-oxo-12-[(2,4,6-trimethylbenzoyl)amino]dodecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid?
The InChIKey is VHKHVSLTYSFAQJ-TUQMOLDXSA-N. The full InChI is InChI=1S/C70H82FN7O18S.C70H88FN7O18S.C69H86FN7O18S/c1-96-55-24-26-56(27-25-55)97(94,95)78-60(40-65(87)88)62(82)39-49(23-29-64(85)86)69(92)76-42-54(80)36-50(32-43-12-11-16-52(71)33-43)70(93)77-59(37-51-41-75-58-19-7-6-18-57(51)58)61(81)38-48(22-28-63(83)84)68(91)73-30-9-2-3-17-53(79)35-46(66(72)89)15-8-10-31-74-67(90)47-21-20-44-13-4-5-14-45(44)34-47;1-70(2,3)50-23-19-44(20-24-50)66(90)73-32-11-9-14-45(65(72)89)35-52(79)16-6-5-10-31-74-67(91)46(21-29-62(83)84)38-60(81)58(37-49-41-75-57-18-8-7-17-56(49)57)77-69(93)48(33-43-13-12-15-51(71)34-43)36-53(80)42-76-68(92)47(22-30-63(85)86)39-61(82)59(40-64(87)88)78-97(94,95)55-27-25-54(96-4)26-28-55;1-41-29-42(2)64(43(3)30-41)69(92)73-28-11-9-14-45(65(71)88)33-51(78)16-6-5-10-27-72-66(89)46(19-25-61(82)83)36-59(80)57(35-49-39-74-56-18-8-7-17-55(49)56)76-68(91)48(31-44-13-12-15-50(70)32-44)34-52(79)40-75-67(90)47(20-26-62(84)85)37-60(81)58(38-63(86)87)77-96(93,94)54-23-21-53(95-4)22-24-54/h4-7,11-14,16,18-21,24-27,33-34,41,46,48-50,59-60,75,78H,2-3,8-10,15,17,22-23,28-32,35-40,42H2,1H3,(H2,72,89)(H,73,91)(H,74,90)(H,76,92)(H,77,93)(H,83,84)(H,85,86)(H,87,88);7-8,12-13,15,17-20,23-28,34,41,45-48,58-59,75,78H,5-6,9-11,14,16,21-22,29-33,35-40,42H2,1-4H3,(H2,72,89)(H,73,90)(H,74,91)(H,76,92)(H,77,93)(H,83,84)(H,85,86)(H,87,88);7-8,12-13,15,17-18,21-24,29-30,32,39,45-48,57-58,74,77H,5-6,9-11,14,16,19-20,25-28,31,33-38,40H2,1-4H3,(H2,71,88)(H,72,89)(H,73,92)(H,75,90)(H,76,91)(H,82,83)(H,84,85)(H,86,87)/t46-,48-,49-,50?,59+,60-;45-,46-,47-,48-,58+,59-;45-,46-,47-,48-,57+,58-/m111/s1.
What are the key properties of (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-12-[(4-tert-butylbenzoyl)amino]-8-carbamoyl-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(naphthalene-2-carbonylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-6-oxo-12-[(2,4,6-trimethylbenzoyl)amino]dodecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid?
(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-12-[(4-tert-butylbenzoyl)amino]-8-carbamoyl-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(naphthalene-2-carbonylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-6-oxo-12-[(2,4,6-trimethylbenzoyl)amino]dodecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid has a molecular weight of 4079.63 g/mol, XLogP of 19.33, 135 rotatable bonds, 30 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-12-[(4-tert-butylbenzoyl)amino]-8-carbamoyl-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(naphthalene-2-carbonylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-6-oxo-12-[(2,4,6-trimethylbenzoyl)amino]dodecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid is sourced from PubChem (CID 161299455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).