3-[(5R,8S,11S,14S,17S,20S,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-[(4-fluorocyclohexyl)methyl]-32-[(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-11,20-dipropyl-3,40-dithia-6,9,12,15,18,21,24,27,30,33,36-undecazabicyclo[40.3.1]hexatetraconta-1(45),42(46),43-trien-17-yl]propanoic acid

C77H125FN16O17S2 — CID 170518938

About 3-[(5R,8S,11S,14S,17S,20S,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-[(4-fluorocyclohexyl)methyl]-32-[(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-11,20-dipropyl-3,40-dithia-6,9,12,15,18,21,24,27,30,33,36-undecazabicyclo[40.3.1]hexatetraconta-1(45),42(46),43-trien-17-yl]propanoic acid

3-[(5R,8S,11S,14S,17S,20S,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-[(4-fluorocyclohexyl)methyl]-32-[(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-11,20-dipropyl-3,40-dithia-6,9,12,15,18,21,24,27,30,33,36-undecazabicyclo[40.3.1]hexatetraconta-1(45),42(46),43-trien-17-yl]propanoic acid (PubChem CID 170518938) has the molecular formula C77H125FN16O17S2 and a molecular weight of 1630.07 g/mol. Its IUPAC name is 3-[(5R,8S,11S,14S,17S,20S,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-[(4-fluorocyclohexyl)methyl]-32-[(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-11,20-dipropyl-3,40-dithia-6,9,12,15,18,21,24,27,30,33,36-undecazabicyclo[40.3.1]hexatetraconta-1(45),42(46),43-trien-17-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5R,8S,11S,14S,17S,20S,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-[(4-fluorocyclohexyl)methyl]-32-[(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-11,20-dipropyl-3,40-dithia-6,9,12,15,18,21,24,27,30,33,36-undecazabicyclo[40.3.1]hexatetraconta-1(45),42(46),43-trien-17-yl]propanoic acid
• PubChem CID: 170518938
• Molecular Formula: C77H125FN16O17S2
• Molecular Weight: 1630.07 g/mol
• Exact Mass: 1628.88
• IUPAC Name: 3-[(5R,8S,11S,14S,17S,20S,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-[(4-fluorocyclohexyl)methyl]-32-[(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-11,20-dipropyl-3,40-dithia-6,9,12,15,18,21,24,27,30,33,36-undecazabicyclo[40.3.1]hexatetraconta-1(45),42(46),43-trien-17-yl]propanoic acid
• SMILES: CCC[C@@H]1NC(=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)NC(=O)[C@H](CCC)NC(=O)[C@H](CC2CCC(F)CC2)NC(=O)[C@H](CCC(=O)O)NC1=O
• InChI: InChI=1S/C77H125FN16O17S2/c1-8-12-52-67(102)86-54(25-26-61(99)100)68(103)87-55(31-43-17-21-48(78)22-18-43)70(105)85-53(13-9-2)69(104)93-63(42(4)96)75(110)91-59(65(79)101)39-113-38-46-15-10-14-45(30-46)37-112-29-27-60(98)92-64(77(5,6)7)76(111)90-56(32-44-19-23-50(97)24-20-44)71(106)88-58(34-49-36-80-40-83-49)73(108)94-62(41(3)95)74(109)89-57(72(107)84-52)33-47-35-82-66-51(47)16-11-28-81-66/h10,14-15,30,41-44,47-59,62-64,66,80-83,95-97H,8-9,11-13,16-29,31-40H2,1-7H3,(H2,79,101)(H,84,107)(H,85,105)(H,86,102)(H,87,103)(H,88,106)(H,89,109)(H,90,111)(H,91,110)(H,92,98)(H,93,104)(H,94,108)(H,99,100)/t41-,42-,43?,44?,47?,48?,49?,50?,51?,52+,53+,54+,55+,56+,57+,58+,59+,62+,63+,64-,66?/m1/s1
• InChIKey: NEVOBAKMZYISJW-XDRBMSSOSA-N
• XLogP: -0.65
• TPSA: 509.30 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1630.07
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 3-[(5R,8S,11S,14S,17S,20S,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-[(4-fluorocyclohexyl)methyl]-32-[(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-11,20-dipropyl-3,40-dithia-6,9,12,15,18,21,24,27,30,33,36-undecazabicyclo[40.3.1]hexatetraconta-1(45),42(46),43-trien-17-yl]propanoic acid?

The IUPAC name of 3-[(5R,8S,11S,14S,17S,20S,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-[(4-fluorocyclohexyl)methyl]-32-[(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-11,20-dipropyl-3,40-dithia-6,9,12,15,18,21,24,27,30,33,36-undecazabicyclo[40.3.1]hexatetraconta-1(45),42(46),43-trien-17-yl]propanoic acid (CID 170518938) is 3-[(5R,8S,11S,14S,17S,20S,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-[(4-fluorocyclohexyl)methyl]-32-[(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-11,20-dipropyl-3,40-dithia-6,9,12,15,18,21,24,27,30,33,36-undecazabicyclo[40.3.1]hexatetraconta-1(45),42(46),43-trien-17-yl]propanoic acid.

What is the SMILES notation for 3-[(5R,8S,11S,14S,17S,20S,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-[(4-fluorocyclohexyl)methyl]-32-[(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-11,20-dipropyl-3,40-dithia-6,9,12,15,18,21,24,27,30,33,36-undecazabicyclo[40.3.1]hexatetraconta-1(45),42(46),43-trien-17-yl]propanoic acid?

The canonical SMILES for 3-[(5R,8S,11S,14S,17S,20S,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-[(4-fluorocyclohexyl)methyl]-32-[(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-11,20-dipropyl-3,40-dithia-6,9,12,15,18,21,24,27,30,33,36-undecazabicyclo[40.3.1]hexatetraconta-1(45),42(46),43-trien-17-yl]propanoic acid is CCC[C@@H]1NC(=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)NC(=O)[C@H](CCC)NC(=O)[C@H](CC2CCC(F)CC2)NC(=O)[C@H](CCC(=O)O)NC1=O.

What is the InChIKey of 3-[(5R,8S,11S,14S,17S,20S,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-[(4-fluorocyclohexyl)methyl]-32-[(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-11,20-dipropyl-3,40-dithia-6,9,12,15,18,21,24,27,30,33,36-undecazabicyclo[40.3.1]hexatetraconta-1(45),42(46),43-trien-17-yl]propanoic acid?

The InChIKey is NEVOBAKMZYISJW-XDRBMSSOSA-N. The full InChI is InChI=1S/C77H125FN16O17S2/c1-8-12-52-67(102)86-54(25-26-61(99)100)68(103)87-55(31-43-17-21-48(78)22-18-43)70(105)85-53(13-9-2)69(104)93-63(42(4)96)75(110)91-59(65(79)101)39-113-38-46-15-10-14-45(30-46)37-112-29-27-60(98)92-64(77(5,6)7)76(111)90-56(32-44-19-23-50(97)24-20-44)71(106)88-58(34-49-36-80-40-83-49)73(108)94-62(41(3)95)74(109)89-57(72(107)84-52)33-47-35-82-66-51(47)16-11-28-81-66/h10,14-15,30,41-44,47-59,62-64,66,80-83,95-97H,8-9,11-13,16-29,31-40H2,1-7H3,(H2,79,101)(H,84,107)(H,85,105)(H,86,102)(H,87,103)(H,88,106)(H,89,109)(H,90,111)(H,91,110)(H,92,98)(H,93,104)(H,94,108)(H,99,100)/t41-,42-,43?,44?,47?,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,20S,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-[(4-fluorocyclohexyl)methyl]-32-[(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-11,20-dipropyl-3,40-dithia-6,9,12,15,18,21,24,27,30,33,36-undecazabicyclo[40.3.1]hexatetraconta-1(45),42(46),43-trien-17-yl]propanoic acid?

3-[(5R,8S,11S,14S,17S,20S,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-[(4-fluorocyclohexyl)methyl]-32-[(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-11,20-dipropyl-3,40-dithia-6,9,12,15,18,21,24,27,30,33,36-undecazabicyclo[40.3.1]hexatetraconta-1(45),42(46),43-trien-17-yl]propanoic acid has a molecular weight of 1630.07 g/mol, XLogP of -0.65, 18 rotatable bonds, 20 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5R,8S,11S,14S,17S,20S,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-[(4-fluorocyclohexyl)methyl]-32-[(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-11,20-dipropyl-3,40-dithia-6,9,12,15,18,21,24,27,30,33,36-undecazabicyclo[40.3.1]hexatetraconta-1(45),42(46),43-trien-17-yl]propanoic acid is sourced from PubChem (CID 170518938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).