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-32-[(4-hydroxycyclohexyl)methyl]-8,26-bis[(1R)-1-hydroxyethyl]-29-(imidazolidin-4-ylmethyl)-14-(1H-indazol-5-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

C78H120N18O17S2 — CID 170518968

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-32-[(4-hydroxycyclohexyl)methyl]-8,26-bis[(1R)-1-hydroxyethyl]-29-(imidazolidin-4-ylmethyl)-14-(1H-indazol-5-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-32-[(4-hydroxycyclohexyl)methyl]-8,26-bis[(1R)-1-hydroxyethyl]-29-(imidazolidin-4-ylmethyl)-14-(1H-indazol-5-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 170518968) has the molecular formula C78H120N18O17S2 and a molecular weight of 1646.06 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-32-[(4-hydroxycyclohexyl)methyl]-8,26-bis[(1R)-1-hydroxyethyl]-29-(imidazolidin-4-ylmethyl)-14-(1H-indazol-5-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-32-[(4-hydroxycyclohexyl)methyl]-8,26-bis[(1R)-1-hydroxyethyl]-29-(imidazolidin-4-ylmethyl)-14-(1H-indazol-5-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: 170518968
• Molecular Formula: C78H120N18O17S2
• Molecular Weight: 1646.06 g/mol
• Exact Mass: 1644.85
• 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-32-[(4-hydroxycyclohexyl)methyl]-8,26-bis[(1R)-1-hydroxyethyl]-29-(imidazolidin-4-ylmethyl)-14-(1H-indazol-5-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](Cc2ccc3[nH]ncc3c2)NC(=O)[C@H](CCC(=O)O)NC1=O
• InChI: InChI=1S/C78H120N18O17S2/c1-8-12-53-68(104)87-55(23-24-62(101)102)69(105)88-57(31-44-19-22-52-48(29-44)35-84-96-52)71(107)86-54(13-9-2)70(106)94-64(42(4)98)76(112)92-60(66(79)103)39-115-38-46-15-10-14-45(28-46)37-114-27-25-61(100)93-65(78(5,6)7)77(113)91-56(30-43-17-20-50(99)21-18-43)72(108)89-59(33-49-36-80-40-83-49)74(110)95-63(41(3)97)75(111)90-58(73(109)85-53)32-47-34-82-67-51(47)16-11-26-81-67/h10,14-15,19,22,28-29,35,41-43,47,49-51,53-60,63-65,67,80-83,97-99H,8-9,11-13,16-18,20-21,23-27,30-34,36-40H2,1-7H3,(H2,79,103)(H,84,96)(H,85,109)(H,86,107)(H,87,104)(H,88,105)(H,89,108)(H,90,111)(H,91,113)(H,92,112)(H,93,100)(H,94,106)(H,95,110)(H,101,102)/t41-,42-,43?,47?,49?,50?,51?,53+,54+,55+,56+,57+,58+,59+,60+,63+,64+,65-,67?/m1/s1
• InChIKey: QVEBZPMSUJGQBT-AZTSRLPKSA-N
• XLogP: -1.45
• TPSA: 537.98 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1646.06
LogP ≤ 5	-1.45
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-32-[(4-hydroxycyclohexyl)methyl]-8,26-bis[(1R)-1-hydroxyethyl]-29-(imidazolidin-4-ylmethyl)-14-(1H-indazol-5-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-32-[(4-hydroxycyclohexyl)methyl]-8,26-bis[(1R)-1-hydroxyethyl]-29-(imidazolidin-4-ylmethyl)-14-(1H-indazol-5-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 170518968) 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-32-[(4-hydroxycyclohexyl)methyl]-8,26-bis[(1R)-1-hydroxyethyl]-29-(imidazolidin-4-ylmethyl)-14-(1H-indazol-5-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-32-[(4-hydroxycyclohexyl)methyl]-8,26-bis[(1R)-1-hydroxyethyl]-29-(imidazolidin-4-ylmethyl)-14-(1H-indazol-5-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-32-[(4-hydroxycyclohexyl)methyl]-8,26-bis[(1R)-1-hydroxyethyl]-29-(imidazolidin-4-ylmethyl)-14-(1H-indazol-5-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](Cc2ccc3[nH]ncc3c2)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-32-[(4-hydroxycyclohexyl)methyl]-8,26-bis[(1R)-1-hydroxyethyl]-29-(imidazolidin-4-ylmethyl)-14-(1H-indazol-5-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 QVEBZPMSUJGQBT-AZTSRLPKSA-N. The full InChI is InChI=1S/C78H120N18O17S2/c1-8-12-53-68(104)87-55(23-24-62(101)102)69(105)88-57(31-44-19-22-52-48(29-44)35-84-96-52)71(107)86-54(13-9-2)70(106)94-64(42(4)98)76(112)92-60(66(79)103)39-115-38-46-15-10-14-45(28-46)37-114-27-25-61(100)93-65(78(5,6)7)77(113)91-56(30-43-17-20-50(99)21-18-43)72(108)89-59(33-49-36-80-40-83-49)74(110)95-63(41(3)97)75(111)90-58(73(109)85-53)32-47-34-82-67-51(47)16-11-26-81-67/h10,14-15,19,22,28-29,35,41-43,47,49-51,53-60,63-65,67,80-83,97-99H,8-9,11-13,16-18,20-21,23-27,30-34,36-40H2,1-7H3,(H2,79,103)(H,84,96)(H,85,109)(H,86,107)(H,87,104)(H,88,105)(H,89,108)(H,90,111)(H,91,113)(H,92,112)(H,93,100)(H,94,106)(H,95,110)(H,101,102)/t41-,42-,43?,47?,49?,50?,51?,53+,54+,55+,56+,57+,58+,59+,60+,63+,64+,65-,67?/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-32-[(4-hydroxycyclohexyl)methyl]-8,26-bis[(1R)-1-hydroxyethyl]-29-(imidazolidin-4-ylmethyl)-14-(1H-indazol-5-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-32-[(4-hydroxycyclohexyl)methyl]-8,26-bis[(1R)-1-hydroxyethyl]-29-(imidazolidin-4-ylmethyl)-14-(1H-indazol-5-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 1646.06 g/mol, XLogP of -1.45, 18 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-32-[(4-hydroxycyclohexyl)methyl]-8,26-bis[(1R)-1-hydroxyethyl]-29-(imidazolidin-4-ylmethyl)-14-(1H-indazol-5-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 170518968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).