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)-29-[2-(aminomethylamino)propyl]-35-tert-butyl-5-carbamoyl-14,32-bis[(4-hydroxycyclohexyl)methyl]-8,26-bis[(1R)-1-hydroxyethyl]-6-methyl-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

C78H130N16O18S2 — CID 170518985

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)-29-[2-(aminomethylamino)propyl]-35-tert-butyl-5-carbamoyl-14,32-bis[(4-hydroxycyclohexyl)methyl]-8,26-bis[(1R)-1-hydroxyethyl]-6-methyl-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)-29-[2-(aminomethylamino)propyl]-35-tert-butyl-5-carbamoyl-14,32-bis[(4-hydroxycyclohexyl)methyl]-8,26-bis[(1R)-1-hydroxyethyl]-6-methyl-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 170518985) has the molecular formula C78H130N16O18S2 and a molecular weight of 1644.13 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)-29-[2-(aminomethylamino)propyl]-35-tert-butyl-5-carbamoyl-14,32-bis[(4-hydroxycyclohexyl)methyl]-8,26-bis[(1R)-1-hydroxyethyl]-6-methyl-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)-29-[2-(aminomethylamino)propyl]-35-tert-butyl-5-carbamoyl-14,32-bis[(4-hydroxycyclohexyl)methyl]-8,26-bis[(1R)-1-hydroxyethyl]-6-methyl-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: 170518985
• Molecular Formula: C78H130N16O18S2
• Molecular Weight: 1644.13 g/mol
• Exact Mass: 1642.92
• 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)-29-[2-(aminomethylamino)propyl]-35-tert-butyl-5-carbamoyl-14,32-bis[(4-hydroxycyclohexyl)methyl]-8,26-bis[(1R)-1-hydroxyethyl]-6-methyl-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](CC(C)NCN)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)N(C)C(=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/C78H130N16O18S2/c1-10-14-53-68(103)86-55(27-28-62(100)101)69(104)88-57(34-45-19-23-50(97)24-20-45)71(106)85-54(15-11-2)70(105)93-64(44(5)96)77(112)94(9)60(66(80)102)40-114-39-48-17-12-16-47(33-48)38-113-31-29-61(99)91-65(78(6,7)8)76(111)90-58(35-46-21-25-51(98)26-22-46)72(107)87-56(32-42(3)83-41-79)74(109)92-63(43(4)95)75(110)89-59(73(108)84-53)36-49-37-82-67-52(49)18-13-30-81-67/h12,16-17,33,42-46,49-60,63-65,67,81-83,95-98H,10-11,13-15,18-32,34-41,79H2,1-9H3,(H2,80,102)(H,84,108)(H,85,106)(H,86,103)(H,87,107)(H,88,104)(H,89,110)(H,90,111)(H,91,99)(H,92,109)(H,93,105)(H,100,101)/t42?,43-,44-,45?,46?,49?,50?,51?,52?,53+,54+,55+,56+,57+,58+,59+,60+,63+,64+,65-,67?/m1/s1
• InChIKey: BVLUVVBGKQRXKC-NLHPXEHYSA-N
• XLogP: -0.91
• TPSA: 534.73 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1644.13
LogP ≤ 5	-0.91
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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)-29-[2-(aminomethylamino)propyl]-35-tert-butyl-5-carbamoyl-14,32-bis[(4-hydroxycyclohexyl)methyl]-8,26-bis[(1R)-1-hydroxyethyl]-6-methyl-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)-29-[2-(aminomethylamino)propyl]-35-tert-butyl-5-carbamoyl-14,32-bis[(4-hydroxycyclohexyl)methyl]-8,26-bis[(1R)-1-hydroxyethyl]-6-methyl-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 170518985) 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)-29-[2-(aminomethylamino)propyl]-35-tert-butyl-5-carbamoyl-14,32-bis[(4-hydroxycyclohexyl)methyl]-8,26-bis[(1R)-1-hydroxyethyl]-6-methyl-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)-29-[2-(aminomethylamino)propyl]-35-tert-butyl-5-carbamoyl-14,32-bis[(4-hydroxycyclohexyl)methyl]-8,26-bis[(1R)-1-hydroxyethyl]-6-methyl-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)-29-[2-(aminomethylamino)propyl]-35-tert-butyl-5-carbamoyl-14,32-bis[(4-hydroxycyclohexyl)methyl]-8,26-bis[(1R)-1-hydroxyethyl]-6-methyl-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](CC(C)NCN)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)N(C)C(=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)-29-[2-(aminomethylamino)propyl]-35-tert-butyl-5-carbamoyl-14,32-bis[(4-hydroxycyclohexyl)methyl]-8,26-bis[(1R)-1-hydroxyethyl]-6-methyl-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 BVLUVVBGKQRXKC-NLHPXEHYSA-N. The full InChI is InChI=1S/C78H130N16O18S2/c1-10-14-53-68(103)86-55(27-28-62(100)101)69(104)88-57(34-45-19-23-50(97)24-20-45)71(106)85-54(15-11-2)70(105)93-64(44(5)96)77(112)94(9)60(66(80)102)40-114-39-48-17-12-16-47(33-48)38-113-31-29-61(99)91-65(78(6,7)8)76(111)90-58(35-46-21-25-51(98)26-22-46)72(107)87-56(32-42(3)83-41-79)74(109)92-63(43(4)95)75(110)89-59(73(108)84-53)36-49-37-82-67-52(49)18-13-30-81-67/h12,16-17,33,42-46,49-60,63-65,67,81-83,95-98H,10-11,13-15,18-32,34-41,79H2,1-9H3,(H2,80,102)(H,84,108)(H,85,106)(H,86,103)(H,87,107)(H,88,104)(H,89,110)(H,90,111)(H,91,99)(H,92,109)(H,93,105)(H,100,101)/t42?,43-,44-,45?,46?,49?,50?,51?,52?,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)-29-[2-(aminomethylamino)propyl]-35-tert-butyl-5-carbamoyl-14,32-bis[(4-hydroxycyclohexyl)methyl]-8,26-bis[(1R)-1-hydroxyethyl]-6-methyl-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)-29-[2-(aminomethylamino)propyl]-35-tert-butyl-5-carbamoyl-14,32-bis[(4-hydroxycyclohexyl)methyl]-8,26-bis[(1R)-1-hydroxyethyl]-6-methyl-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 1644.13 g/mol, XLogP of -0.91, 20 rotatable bonds, 20 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)-29-[2-(aminomethylamino)propyl]-35-tert-butyl-5-carbamoyl-14,32-bis[(4-hydroxycyclohexyl)methyl]-8,26-bis[(1R)-1-hydroxyethyl]-6-methyl-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 170518985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).