N-[3-[acetyl-[3-[[5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]propyl]-5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[3-[4-[3-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-3-oxopropyl]phenyl]propanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide

C187H247N33O25S6 — CID 157211228

IUPACN-[3-[acetyl-[3-[[5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]propyl]-5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[3-[4-[3-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-3-oxopropyl]phenyl]propanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1C(=O)Nc1sc(C(=O)NCCCN(CCCNC(=O)c2nc(-c3ccccc3)c(NC(=O)C3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)s2)C(C)=O)nc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(=O)CCC(C)(C)CCC(=O)c2nc(-c3ccccc3)c(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)s2)nc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(=O)CCc2ccc(CCC(=O)c3nc(-c4ccccc4)c(NC(=O)C4CCCN4C(=O)[C@H](NC(=O)[C@@H](C)NC)C4CCCCC4)s3)cc2)nc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C64H80N10O8S2.C62H85N13O9S2.C61H82N10O8S2/c1-39(65-3)55(77)67-53(45-23-13-7-14-24-45)63(81)73-37-17-27-47(73)57(79)71-61-51(43-19-9-5-10-20-43)69-59(83-61)49(75)35-33-41-29-31-42(32-30-41)34-36-50(76)60-70-52(44-21-11-6-12-22-44)62(84-60)72-58(80)48-28-18-38-74(48)64(82)54(46-25-15-8-16-26-46)68-56(78)40(2)66-4;1-38(63-4)51(77)67-49(43-26-14-8-15-27-43)61(83)74-36-18-30-45(74)53(79)71-57-47(41-22-10-6-11-23-41)69-59(85-57)55(81)65-32-20-34-73(40(3)76)35-21-33-66-56(82)60-70-48(42-24-12-7-13-25-42)58(86-60)72-54(80)46-31-19-37-75(46)62(84)50(44-28-16-9-17-29-44)68-52(78)39(2)64-5;1-37(62-5)51(74)64-49(41-25-15-9-16-26-41)59(78)70-35-19-29-43(70)53(76)68-57-47(39-21-11-7-12-22-39)66-55(80-57)45(72)31-33-61(3,4)34-32-46(73)56-67-48(40-23-13-8-14-24-40)58(81-56)69-54(77)44-30-20-36-71(44)60(79)50(42-27-17-10-18-28-42)65-52(75)38(2)63-6/h5-6,9-12,19-22,29-32,39-40,45-48,53-54,65-66H,7-8,13-18,23-28,33-38H2,1-4H3,(H,67,77)(H,68,78)(H,71,79)(H,72,80);6-7,10-13,22-25,38-39,43-46,49-50,63-64H,8-9,14-21,26-37H2,1-5H3,(H,65,81)(H,66,82)(H,67,77)(H,68,78)(H,71,79)(H,72,80);7-8,11-14,21-24,37-38,41-44,49-50,62-63H,9-10,15-20,25-36H2,1-6H3,(H,64,74)(H,65,75)(H,68,76)(H,69,77)/t39-,40+,47-,48?,53-,54+;38-,39-,45?,46?,49-,50-;37-,38-,43-,44-,49-,50-/m000/s1
InChIKeyARXHGMVAEKAVHE-FQNJGUQJSA-N
MW3549.64 g/mol
LogP23.49
Rot. Bonds74

About N-[3-[acetyl-[3-[[5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]propyl]-5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[3-[4-[3-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-3-oxopropyl]phenyl]propanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide

N-[3-[acetyl-[3-[[5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]propyl]-5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[3-[4-[3-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-3-oxopropyl]phenyl]propanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide (PubChem CID 157211228) has the molecular formula C187H247N33O25S6 and a molecular weight of 3549.64 g/mol. Its IUPAC name is N-[3-[acetyl-[3-[[5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]propyl]-5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[3-[4-[3-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-3-oxopropyl]phenyl]propanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[acetyl-[3-[[5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]propyl]-5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[3-[4-[3-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-3-oxopropyl]phenyl]propanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
PubChem CID157211228
Molecular FormulaC187H247N33O25S6
Molecular Weight3549.64 g/mol
Exact Mass3546.74
IUPAC NameN-[3-[acetyl-[3-[[5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]propyl]-5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[3-[4-[3-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-3-oxopropyl]phenyl]propanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1C(=O)Nc1sc(C(=O)NCCCN(CCCNC(=O)c2nc(-c3ccccc3)c(NC(=O)C3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)s2)C(C)=O)nc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(=O)CCC(C)(C)CCC(=O)c2nc(-c3ccccc3)c(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)s2)nc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(=O)CCc2ccc(CCC(=O)c3nc(-c4ccccc4)c(NC(=O)C4CCCN4C(=O)[C@H](NC(=O)[C@@H](C)NC)C4CCCCC4)s3)cc2)nc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C64H80N10O8S2.C62H85N13O9S2.C61H82N10O8S2/c1-39(65-3)55(77)67-53(45-23-13-7-14-24-45)63(81)73-37-17-27-47(73)57(79)71-61-51(43-19-9-5-10-20-43)69-59(83-61)49(75)35-33-41-29-31-42(32-30-41)34-36-50(76)60-70-52(44-21-11-6-12-22-44)62(84-60)72-58(80)48-28-18-38-74(48)64(82)54(46-25-15-8-16-26-46)68-56(78)40(2)66-4;1-38(63-4)51(77)67-49(43-26-14-8-15-27-43)61(83)74-36-18-30-45(74)53(79)71-57-47(41-22-10-6-11-23-41)69-59(85-57)55(81)65-32-20-34-73(40(3)76)35-21-33-66-56(82)60-70-48(42-24-12-7-13-25-42)58(86-60)72-54(80)46-31-19-37-75(46)62(84)50(44-28-16-9-17-29-44)68-52(78)39(2)64-5;1-37(62-5)51(74)64-49(41-25-15-9-16-26-41)59(78)70-35-19-29-43(70)53(76)68-57-47(39-21-11-7-12-22-39)66-55(80-57)45(72)31-33-61(3,4)34-32-46(73)56-67-48(40-23-13-8-14-24-40)58(81-56)69-54(77)44-30-20-36-71(44)60(79)50(42-27-17-10-18-28-42)65-52(75)38(2)63-6/h5-6,9-12,19-22,29-32,39-40,45-48,53-54,65-66H,7-8,13-18,23-28,33-38H2,1-4H3,(H,67,77)(H,68,78)(H,71,79)(H,72,80);6-7,10-13,22-25,38-39,43-46,49-50,63-64H,8-9,14-21,26-37H2,1-5H3,(H,65,81)(H,66,82)(H,67,77)(H,68,78)(H,71,79)(H,72,80);7-8,11-14,21-24,37-38,41-44,49-50,62-63H,9-10,15-20,25-36H2,1-6H3,(H,64,74)(H,65,75)(H,68,76)(H,69,77)/t39-,40+,47-,48?,53-,54+;38-,39-,45?,46?,49-,50-;37-,38-,43-,44-,49-,50-/m000/s1
InChIKeyARXHGMVAEKAVHE-FQNJGUQJSA-N
XLogP23.49
TPSA767.37 Ų
H-Bond Donors20
H-Bond Acceptors43
Rotatable Bonds74
Heavy Atoms251
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003549.64
LogP ≤ 523.49
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1043

Analyze N-[3-[acetyl-[3-[[5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]propyl]-5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[3-[4-[3-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-3-oxopropyl]phenyl]propanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[acetyl-[3-[[5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]propyl]-5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[3-[4-[3-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-3-oxopropyl]phenyl]propanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[3-[acetyl-[3-[[5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]propyl]-5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[3-[4-[3-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-3-oxopropyl]phenyl]propanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide (CID 157211228) is N-[3-[acetyl-[3-[[5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]propyl]-5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[3-[4-[3-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-3-oxopropyl]phenyl]propanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[3-[acetyl-[3-[[5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]propyl]-5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[3-[4-[3-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-3-oxopropyl]phenyl]propanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[3-[acetyl-[3-[[5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]propyl]-5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[3-[4-[3-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-3-oxopropyl]phenyl]propanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1C(=O)Nc1sc(C(=O)NCCCN(CCCNC(=O)c2nc(-c3ccccc3)c(NC(=O)C3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)s2)C(C)=O)nc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(=O)CCC(C)(C)CCC(=O)c2nc(-c3ccccc3)c(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)s2)nc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(=O)CCc2ccc(CCC(=O)c3nc(-c4ccccc4)c(NC(=O)C4CCCN4C(=O)[C@H](NC(=O)[C@@H](C)NC)C4CCCCC4)s3)cc2)nc1-c1ccccc1)C1CCCCC1.
What is the InChIKey of N-[3-[acetyl-[3-[[5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]propyl]-5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[3-[4-[3-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-3-oxopropyl]phenyl]propanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?
The InChIKey is ARXHGMVAEKAVHE-FQNJGUQJSA-N. The full InChI is InChI=1S/C64H80N10O8S2.C62H85N13O9S2.C61H82N10O8S2/c1-39(65-3)55(77)67-53(45-23-13-7-14-24-45)63(81)73-37-17-27-47(73)57(79)71-61-51(43-19-9-5-10-20-43)69-59(83-61)49(75)35-33-41-29-31-42(32-30-41)34-36-50(76)60-70-52(44-21-11-6-12-22-44)62(84-60)72-58(80)48-28-18-38-74(48)64(82)54(46-25-15-8-16-26-46)68-56(78)40(2)66-4;1-38(63-4)51(77)67-49(43-26-14-8-15-27-43)61(83)74-36-18-30-45(74)53(79)71-57-47(41-22-10-6-11-23-41)69-59(85-57)55(81)65-32-20-34-73(40(3)76)35-21-33-66-56(82)60-70-48(42-24-12-7-13-25-42)58(86-60)72-54(80)46-31-19-37-75(46)62(84)50(44-28-16-9-17-29-44)68-52(78)39(2)64-5;1-37(62-5)51(74)64-49(41-25-15-9-16-26-41)59(78)70-35-19-29-43(70)53(76)68-57-47(39-21-11-7-12-22-39)66-55(80-57)45(72)31-33-61(3,4)34-32-46(73)56-67-48(40-23-13-8-14-24-40)58(81-56)69-54(77)44-30-20-36-71(44)60(79)50(42-27-17-10-18-28-42)65-52(75)38(2)63-6/h5-6,9-12,19-22,29-32,39-40,45-48,53-54,65-66H,7-8,13-18,23-28,33-38H2,1-4H3,(H,67,77)(H,68,78)(H,71,79)(H,72,80);6-7,10-13,22-25,38-39,43-46,49-50,63-64H,8-9,14-21,26-37H2,1-5H3,(H,65,81)(H,66,82)(H,67,77)(H,68,78)(H,71,79)(H,72,80);7-8,11-14,21-24,37-38,41-44,49-50,62-63H,9-10,15-20,25-36H2,1-6H3,(H,64,74)(H,65,75)(H,68,76)(H,69,77)/t39-,40+,47-,48?,53-,54+;38-,39-,45?,46?,49-,50-;37-,38-,43-,44-,49-,50-/m000/s1.
What are the key properties of N-[3-[acetyl-[3-[[5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]propyl]-5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[3-[4-[3-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-3-oxopropyl]phenyl]propanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?
N-[3-[acetyl-[3-[[5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]propyl]-5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[3-[4-[3-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-3-oxopropyl]phenyl]propanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide has a molecular weight of 3549.64 g/mol, XLogP of 23.49, 74 rotatable bonds, 20 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[acetyl-[3-[[5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]propyl]-5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[3-[4-[3-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-3-oxopropyl]phenyl]propanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 157211228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).