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-14,32-bis[(4-hydroxycyclohexyl)methyl]-8-[(1R)-1-hydroxyethyl]-26-[(1R)-1-hydroxy-2-methylpropyl]-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

C79H130N16O18S2 — CID 166016342

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-14,32-bis[(4-hydroxycyclohexyl)methyl]-8-[(1R)-1-hydroxyethyl]-26-[(1R)-1-hydroxy-2-methylpropyl]-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-14,32-bis[(4-hydroxycyclohexyl)methyl]-8-[(1R)-1-hydroxyethyl]-26-[(1R)-1-hydroxy-2-methylpropyl]-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 166016342) has the molecular formula C79H130N16O18S2 and a molecular weight of 1656.14 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-14,32-bis[(4-hydroxycyclohexyl)methyl]-8-[(1R)-1-hydroxyethyl]-26-[(1R)-1-hydroxy-2-methylpropyl]-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-14,32-bis[(4-hydroxycyclohexyl)methyl]-8-[(1R)-1-hydroxyethyl]-26-[(1R)-1-hydroxy-2-methylpropyl]-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: 166016342
• Molecular Formula: C79H130N16O18S2
• Molecular Weight: 1656.14 g/mol
• Exact Mass: 1654.92
• 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-14,32-bis[(4-hydroxycyclohexyl)methyl]-8-[(1R)-1-hydroxyethyl]-26-[(1R)-1-hydroxy-2-methylpropyl]-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](O)C(C)C)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(O)CC2)NC(=O)[C@H](CCC(=O)O)NC1=O
• InChI: InChI=1S/C79H130N16O18S2/c1-9-13-53-69(104)87-55(26-27-62(100)101)70(105)88-56(32-44-18-22-50(97)23-19-44)72(107)86-54(14-10-2)71(106)94-63(43(5)96)76(111)92-60(67(80)103)40-115-39-47-16-11-15-46(31-47)38-114-30-28-61(99)93-66(79(6,7)8)78(113)91-57(33-45-20-24-51(98)25-21-45)73(108)89-59(35-49-37-81-41-84-49)75(110)95-64(65(102)42(3)4)77(112)90-58(74(109)85-53)34-48-36-83-68-52(48)17-12-29-82-68/h11,15-16,31,42-45,48-60,63-66,68,81-84,96-98,102H,9-10,12-14,17-30,32-41H2,1-8H3,(H2,80,103)(H,85,109)(H,86,107)(H,87,104)(H,88,105)(H,89,108)(H,90,112)(H,91,113)(H,92,111)(H,93,99)(H,94,106)(H,95,110)(H,100,101)/t43-,44?,45?,48?,49?,50?,51?,52?,53+,54+,55+,56+,57+,58+,59+,60+,63+,64+,65-,66-,68?/m1/s1
• InChIKey: BDSWKZDMHLGEEC-WHJFDZIQSA-N
• XLogP: -0.99
• TPSA: 529.53 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1656.14
LogP ≤ 5	-0.99
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,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-14,32-bis[(4-hydroxycyclohexyl)methyl]-8-[(1R)-1-hydroxyethyl]-26-[(1R)-1-hydroxy-2-methylpropyl]-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-14,32-bis[(4-hydroxycyclohexyl)methyl]-8-[(1R)-1-hydroxyethyl]-26-[(1R)-1-hydroxy-2-methylpropyl]-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 166016342) 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-14,32-bis[(4-hydroxycyclohexyl)methyl]-8-[(1R)-1-hydroxyethyl]-26-[(1R)-1-hydroxy-2-methylpropyl]-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-14,32-bis[(4-hydroxycyclohexyl)methyl]-8-[(1R)-1-hydroxyethyl]-26-[(1R)-1-hydroxy-2-methylpropyl]-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-14,32-bis[(4-hydroxycyclohexyl)methyl]-8-[(1R)-1-hydroxyethyl]-26-[(1R)-1-hydroxy-2-methylpropyl]-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](O)C(C)C)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(O)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-14,32-bis[(4-hydroxycyclohexyl)methyl]-8-[(1R)-1-hydroxyethyl]-26-[(1R)-1-hydroxy-2-methylpropyl]-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 BDSWKZDMHLGEEC-WHJFDZIQSA-N. The full InChI is InChI=1S/C79H130N16O18S2/c1-9-13-53-69(104)87-55(26-27-62(100)101)70(105)88-56(32-44-18-22-50(97)23-19-44)72(107)86-54(14-10-2)71(106)94-63(43(5)96)76(111)92-60(67(80)103)40-115-39-47-16-11-15-46(31-47)38-114-30-28-61(99)93-66(79(6,7)8)78(113)91-57(33-45-20-24-51(98)25-21-45)73(108)89-59(35-49-37-81-41-84-49)75(110)95-64(65(102)42(3)4)77(112)90-58(74(109)85-53)34-48-36-83-68-52(48)17-12-29-82-68/h11,15-16,31,42-45,48-60,63-66,68,81-84,96-98,102H,9-10,12-14,17-30,32-41H2,1-8H3,(H2,80,103)(H,85,109)(H,86,107)(H,87,104)(H,88,105)(H,89,108)(H,90,112)(H,91,113)(H,92,111)(H,93,99)(H,94,106)(H,95,110)(H,100,101)/t43-,44?,45?,48?,49?,50?,51?,52?,53+,54+,55+,56+,57+,58+,59+,60+,63+,64+,65-,66-,68?/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-14,32-bis[(4-hydroxycyclohexyl)methyl]-8-[(1R)-1-hydroxyethyl]-26-[(1R)-1-hydroxy-2-methylpropyl]-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-14,32-bis[(4-hydroxycyclohexyl)methyl]-8-[(1R)-1-hydroxyethyl]-26-[(1R)-1-hydroxy-2-methylpropyl]-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 1656.14 g/mol, XLogP of -0.99, 19 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,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-14,32-bis[(4-hydroxycyclohexyl)methyl]-8-[(1R)-1-hydroxyethyl]-26-[(1R)-1-hydroxy-2-methylpropyl]-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 166016342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).