3-[(5R,8S,11S,14S,17S,23S,26S,29S,32S,35S)-23-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-35-tert-butyl-5-carbamoyl-14,32-bis[(4-hydroxycyclohexyl)methyl]-8,26-bis[(1R)-1-hydroxyethyl]-29-(imidazolidin-4-ylmethyl)-7,10,13,16,19,22,25,28,31,34,37-undecaoxo-11-propylspiro[3,40-dithia-6,9,12,15,18,21,24,27,30,33,36-undecazabicyclo[40.3.1]hexatetraconta-1(45),42(46),43-triene-20,1'-cyclopentane]-17-yl]propanoic acid

C78H126N16O18S2 — CID 166016374

About 3-[(5R,8S,11S,14S,17S,23S,26S,29S,32S,35S)-23-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-35-tert-butyl-5-carbamoyl-14,32-bis[(4-hydroxycyclohexyl)methyl]-8,26-bis[(1R)-1-hydroxyethyl]-29-(imidazolidin-4-ylmethyl)-7,10,13,16,19,22,25,28,31,34,37-undecaoxo-11-propylspiro[3,40-dithia-6,9,12,15,18,21,24,27,30,33,36-undecazabicyclo[40.3.1]hexatetraconta-1(45),42(46),43-triene-20,1'-cyclopentane]-17-yl]propanoic acid

3-[(5R,8S,11S,14S,17S,23S,26S,29S,32S,35S)-23-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-35-tert-butyl-5-carbamoyl-14,32-bis[(4-hydroxycyclohexyl)methyl]-8,26-bis[(1R)-1-hydroxyethyl]-29-(imidazolidin-4-ylmethyl)-7,10,13,16,19,22,25,28,31,34,37-undecaoxo-11-propylspiro[3,40-dithia-6,9,12,15,18,21,24,27,30,33,36-undecazabicyclo[40.3.1]hexatetraconta-1(45),42(46),43-triene-20,1'-cyclopentane]-17-yl]propanoic acid (PubChem CID 166016374) has the molecular formula C78H126N16O18S2 and a molecular weight of 1640.09 g/mol. Its IUPAC name is 3-[(5R,8S,11S,14S,17S,23S,26S,29S,32S,35S)-23-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-35-tert-butyl-5-carbamoyl-14,32-bis[(4-hydroxycyclohexyl)methyl]-8,26-bis[(1R)-1-hydroxyethyl]-29-(imidazolidin-4-ylmethyl)-7,10,13,16,19,22,25,28,31,34,37-undecaoxo-11-propylspiro[3,40-dithia-6,9,12,15,18,21,24,27,30,33,36-undecazabicyclo[40.3.1]hexatetraconta-1(45),42(46),43-triene-20,1'-cyclopentane]-17-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5R,8S,11S,14S,17S,23S,26S,29S,32S,35S)-23-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-35-tert-butyl-5-carbamoyl-14,32-bis[(4-hydroxycyclohexyl)methyl]-8,26-bis[(1R)-1-hydroxyethyl]-29-(imidazolidin-4-ylmethyl)-7,10,13,16,19,22,25,28,31,34,37-undecaoxo-11-propylspiro[3,40-dithia-6,9,12,15,18,21,24,27,30,33,36-undecazabicyclo[40.3.1]hexatetraconta-1(45),42(46),43-triene-20,1'-cyclopentane]-17-yl]propanoic acid
• PubChem CID: 166016374
• Molecular Formula: C78H126N16O18S2
• Molecular Weight: 1640.09 g/mol
• Exact Mass: 1638.89
• IUPAC Name: 3-[(5R,8S,11S,14S,17S,23S,26S,29S,32S,35S)-23-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-35-tert-butyl-5-carbamoyl-14,32-bis[(4-hydroxycyclohexyl)methyl]-8,26-bis[(1R)-1-hydroxyethyl]-29-(imidazolidin-4-ylmethyl)-7,10,13,16,19,22,25,28,31,34,37-undecaoxo-11-propylspiro[3,40-dithia-6,9,12,15,18,21,24,27,30,33,36-undecazabicyclo[40.3.1]hexatetraconta-1(45),42(46),43-triene-20,1'-cyclopentane]-17-yl]propanoic acid
• SMILES: CCC[C@@H]1NC(=O)[C@H](CC2CCC(O)CC2)NC(=O)[C@H](CCC(=O)O)NC(=O)C2(CCCC2)NC(=O)[C@H](CC2CNC3NCCCC23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC2CNCN2)NC(=O)[C@H](CC2CCC(O)CC2)NC(=O)[C@H](C(C)(C)C)NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
• InChI: InChI=1S/C78H126N16O18S2/c1-7-12-53-68(104)92-63(43(3)96)74(110)89-59(65(79)102)40-114-39-47-14-10-13-46(31-47)38-113-30-26-60(99)91-64(77(4,5)6)75(111)88-56(33-45-18-22-51(98)23-19-45)70(106)86-58(35-49-37-80-41-83-49)71(107)93-62(42(2)95)73(109)87-57(34-48-36-82-66-52(48)15-11-29-81-66)72(108)94-78(27-8-9-28-78)76(112)90-54(24-25-61(100)101)67(103)85-55(69(105)84-53)32-44-16-20-50(97)21-17-44/h10,13-14,31,42-45,48-59,62-64,66,80-83,95-98H,7-9,11-12,15-30,32-41H2,1-6H3,(H2,79,102)(H,84,105)(H,85,103)(H,86,106)(H,87,109)(H,88,111)(H,89,110)(H,90,112)(H,91,99)(H,92,104)(H,93,107)(H,94,108)(H,100,101)/t42-,43-,44?,45?,48?,49?,50?,51?,52?,53+,54+,55+,56+,57+,58+,59+,62+,63+,64-,66?/m1/s1
• InChIKey: YEYZDDCJJYYIHU-GIPUYCOKSA-N
• XLogP: -1.48
• TPSA: 529.53 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1640.09
LogP ≤ 5	-1.48
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 3-[(5R,8S,11S,14S,17S,23S,26S,29S,32S,35S)-23-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-35-tert-butyl-5-carbamoyl-14,32-bis[(4-hydroxycyclohexyl)methyl]-8,26-bis[(1R)-1-hydroxyethyl]-29-(imidazolidin-4-ylmethyl)-7,10,13,16,19,22,25,28,31,34,37-undecaoxo-11-propylspiro[3,40-dithia-6,9,12,15,18,21,24,27,30,33,36-undecazabicyclo[40.3.1]hexatetraconta-1(45),42(46),43-triene-20,1'-cyclopentane]-17-yl]propanoic acid?

The IUPAC name of 3-[(5R,8S,11S,14S,17S,23S,26S,29S,32S,35S)-23-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-35-tert-butyl-5-carbamoyl-14,32-bis[(4-hydroxycyclohexyl)methyl]-8,26-bis[(1R)-1-hydroxyethyl]-29-(imidazolidin-4-ylmethyl)-7,10,13,16,19,22,25,28,31,34,37-undecaoxo-11-propylspiro[3,40-dithia-6,9,12,15,18,21,24,27,30,33,36-undecazabicyclo[40.3.1]hexatetraconta-1(45),42(46),43-triene-20,1'-cyclopentane]-17-yl]propanoic acid (CID 166016374) is 3-[(5R,8S,11S,14S,17S,23S,26S,29S,32S,35S)-23-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-35-tert-butyl-5-carbamoyl-14,32-bis[(4-hydroxycyclohexyl)methyl]-8,26-bis[(1R)-1-hydroxyethyl]-29-(imidazolidin-4-ylmethyl)-7,10,13,16,19,22,25,28,31,34,37-undecaoxo-11-propylspiro[3,40-dithia-6,9,12,15,18,21,24,27,30,33,36-undecazabicyclo[40.3.1]hexatetraconta-1(45),42(46),43-triene-20,1'-cyclopentane]-17-yl]propanoic acid.

What is the SMILES notation for 3-[(5R,8S,11S,14S,17S,23S,26S,29S,32S,35S)-23-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-35-tert-butyl-5-carbamoyl-14,32-bis[(4-hydroxycyclohexyl)methyl]-8,26-bis[(1R)-1-hydroxyethyl]-29-(imidazolidin-4-ylmethyl)-7,10,13,16,19,22,25,28,31,34,37-undecaoxo-11-propylspiro[3,40-dithia-6,9,12,15,18,21,24,27,30,33,36-undecazabicyclo[40.3.1]hexatetraconta-1(45),42(46),43-triene-20,1'-cyclopentane]-17-yl]propanoic acid?

The canonical SMILES for 3-[(5R,8S,11S,14S,17S,23S,26S,29S,32S,35S)-23-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-35-tert-butyl-5-carbamoyl-14,32-bis[(4-hydroxycyclohexyl)methyl]-8,26-bis[(1R)-1-hydroxyethyl]-29-(imidazolidin-4-ylmethyl)-7,10,13,16,19,22,25,28,31,34,37-undecaoxo-11-propylspiro[3,40-dithia-6,9,12,15,18,21,24,27,30,33,36-undecazabicyclo[40.3.1]hexatetraconta-1(45),42(46),43-triene-20,1'-cyclopentane]-17-yl]propanoic acid is CCC[C@@H]1NC(=O)[C@H](CC2CCC(O)CC2)NC(=O)[C@H](CCC(=O)O)NC(=O)C2(CCCC2)NC(=O)[C@H](CC2CNC3NCCCC23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC2CNCN2)NC(=O)[C@H](CC2CCC(O)CC2)NC(=O)[C@H](C(C)(C)C)NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O.

What is the InChIKey of 3-[(5R,8S,11S,14S,17S,23S,26S,29S,32S,35S)-23-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-35-tert-butyl-5-carbamoyl-14,32-bis[(4-hydroxycyclohexyl)methyl]-8,26-bis[(1R)-1-hydroxyethyl]-29-(imidazolidin-4-ylmethyl)-7,10,13,16,19,22,25,28,31,34,37-undecaoxo-11-propylspiro[3,40-dithia-6,9,12,15,18,21,24,27,30,33,36-undecazabicyclo[40.3.1]hexatetraconta-1(45),42(46),43-triene-20,1'-cyclopentane]-17-yl]propanoic acid?

The InChIKey is YEYZDDCJJYYIHU-GIPUYCOKSA-N. The full InChI is InChI=1S/C78H126N16O18S2/c1-7-12-53-68(104)92-63(43(3)96)74(110)89-59(65(79)102)40-114-39-47-14-10-13-46(31-47)38-113-30-26-60(99)91-64(77(4,5)6)75(111)88-56(33-45-18-22-51(98)23-19-45)70(106)86-58(35-49-37-80-41-83-49)71(107)93-62(42(2)95)73(109)87-57(34-48-36-82-66-52(48)15-11-29-81-66)72(108)94-78(27-8-9-28-78)76(112)90-54(24-25-61(100)101)67(103)85-55(69(105)84-53)32-44-16-20-50(97)21-17-44/h10,13-14,31,42-45,48-59,62-64,66,80-83,95-98H,7-9,11-12,15-30,32-41H2,1-6H3,(H2,79,102)(H,84,105)(H,85,103)(H,86,106)(H,87,109)(H,88,111)(H,89,110)(H,90,112)(H,91,99)(H,92,104)(H,93,107)(H,94,108)(H,100,101)/t42-,43-,44?,45?,48?,49?,50?,51?,52?,53+,54+,55+,56+,57+,58+,59+,62+,63+,64-,66?/m1/s1.

What are the key properties of 3-[(5R,8S,11S,14S,17S,23S,26S,29S,32S,35S)-23-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-35-tert-butyl-5-carbamoyl-14,32-bis[(4-hydroxycyclohexyl)methyl]-8,26-bis[(1R)-1-hydroxyethyl]-29-(imidazolidin-4-ylmethyl)-7,10,13,16,19,22,25,28,31,34,37-undecaoxo-11-propylspiro[3,40-dithia-6,9,12,15,18,21,24,27,30,33,36-undecazabicyclo[40.3.1]hexatetraconta-1(45),42(46),43-triene-20,1'-cyclopentane]-17-yl]propanoic acid?

3-[(5R,8S,11S,14S,17S,23S,26S,29S,32S,35S)-23-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-35-tert-butyl-5-carbamoyl-14,32-bis[(4-hydroxycyclohexyl)methyl]-8,26-bis[(1R)-1-hydroxyethyl]-29-(imidazolidin-4-ylmethyl)-7,10,13,16,19,22,25,28,31,34,37-undecaoxo-11-propylspiro[3,40-dithia-6,9,12,15,18,21,24,27,30,33,36-undecazabicyclo[40.3.1]hexatetraconta-1(45),42(46),43-triene-20,1'-cyclopentane]-17-yl]propanoic acid has a molecular weight of 1640.09 g/mol, XLogP of -1.48, 16 rotatable bonds, 21 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5R,8S,11S,14S,17S,23S,26S,29S,32S,35S)-23-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-35-tert-butyl-5-carbamoyl-14,32-bis[(4-hydroxycyclohexyl)methyl]-8,26-bis[(1R)-1-hydroxyethyl]-29-(imidazolidin-4-ylmethyl)-7,10,13,16,19,22,25,28,31,34,37-undecaoxo-11-propylspiro[3,40-dithia-6,9,12,15,18,21,24,27,30,33,36-undecazabicyclo[40.3.1]hexatetraconta-1(45),42(46),43-triene-20,1'-cyclopentane]-17-yl]propanoic acid is sourced from PubChem (CID 166016374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).