3-[(2R,5S,8S,11S,14S,17S,20S)-14-[(5-chloro-1-benzothiophen-3-yl)methyl]-5-(cyclopenten-1-ylmethyl)-11-[(3-fluorophenyl)methyl]-7,13,19,20-tetramethyl-8,17-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile

C51H65ClFN7O8S — CID 171037084

About 3-[(2R,5S,8S,11S,14S,17S,20S)-14-[(5-chloro-1-benzothiophen-3-yl)methyl]-5-(cyclopenten-1-ylmethyl)-11-[(3-fluorophenyl)methyl]-7,13,19,20-tetramethyl-8,17-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile

3-[(2R,5S,8S,11S,14S,17S,20S)-14-[(5-chloro-1-benzothiophen-3-yl)methyl]-5-(cyclopenten-1-ylmethyl)-11-[(3-fluorophenyl)methyl]-7,13,19,20-tetramethyl-8,17-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile (PubChem CID 171037084) has the molecular formula C51H65ClFN7O8S and a molecular weight of 990.64 g/mol. Its IUPAC name is 3-[(2R,5S,8S,11S,14S,17S,20S)-14-[(5-chloro-1-benzothiophen-3-yl)methyl]-5-(cyclopenten-1-ylmethyl)-11-[(3-fluorophenyl)methyl]-7,13,19,20-tetramethyl-8,17-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[(2R,5S,8S,11S,14S,17S,20S)-14-[(5-chloro-1-benzothiophen-3-yl)methyl]-5-(cyclopenten-1-ylmethyl)-11-[(3-fluorophenyl)methyl]-7,13,19,20-tetramethyl-8,17-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile
• PubChem CID: 171037084
• Molecular Formula: C51H65ClFN7O8S
• Molecular Weight: 990.64 g/mol
• Exact Mass: 989.43
• IUPAC Name: 3-[(2R,5S,8S,11S,14S,17S,20S)-14-[(5-chloro-1-benzothiophen-3-yl)methyl]-5-(cyclopenten-1-ylmethyl)-11-[(3-fluorophenyl)methyl]-7,13,19,20-tetramethyl-8,17-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](Cc2csc3ccc(Cl)cc23)N(C)C(=O)[C@H](Cc2cccc(F)c2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC2=CCCC2)NC(=O)[C@@H](CCC#N)OC(=O)[C@H](C)N(C)C1=O
• InChI: InChI=1S/C51H65ClFN7O8S/c1-29(2)21-38-48(64)58(6)31(5)51(67)68-43(17-12-20-54)47(63)57-39(24-32-13-9-10-14-32)49(65)59(7)41(22-30(3)4)45(61)56-40(25-33-15-11-16-36(53)23-33)50(66)60(8)42(46(62)55-38)26-34-28-69-44-19-18-35(52)27-37(34)44/h11,13,15-16,18-19,23,27-31,38-43H,9-10,12,14,17,21-22,24-26H2,1-8H3,(H,55,62)(H,56,61)(H,57,63)/t31-,38-,39-,40-,41-,42-,43+/m0/s1
• InChIKey: XIOSCLPNJCDNQG-ZRLMHKRXSA-N
• XLogP: 6.26
• TPSA: 198.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	990.64
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5S,8S,11S,14S,17S,20S)-14-[(5-chloro-1-benzothiophen-3-yl)methyl]-5-(cyclopenten-1-ylmethyl)-11-[(3-fluorophenyl)methyl]-7,13,19,20-tetramethyl-8,17-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile?

The IUPAC name of 3-[(2R,5S,8S,11S,14S,17S,20S)-14-[(5-chloro-1-benzothiophen-3-yl)methyl]-5-(cyclopenten-1-ylmethyl)-11-[(3-fluorophenyl)methyl]-7,13,19,20-tetramethyl-8,17-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile (CID 171037084) is 3-[(2R,5S,8S,11S,14S,17S,20S)-14-[(5-chloro-1-benzothiophen-3-yl)methyl]-5-(cyclopenten-1-ylmethyl)-11-[(3-fluorophenyl)methyl]-7,13,19,20-tetramethyl-8,17-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile.

What is the SMILES notation for 3-[(2R,5S,8S,11S,14S,17S,20S)-14-[(5-chloro-1-benzothiophen-3-yl)methyl]-5-(cyclopenten-1-ylmethyl)-11-[(3-fluorophenyl)methyl]-7,13,19,20-tetramethyl-8,17-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile?

The canonical SMILES for 3-[(2R,5S,8S,11S,14S,17S,20S)-14-[(5-chloro-1-benzothiophen-3-yl)methyl]-5-(cyclopenten-1-ylmethyl)-11-[(3-fluorophenyl)methyl]-7,13,19,20-tetramethyl-8,17-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile is CC(C)C[C@@H]1NC(=O)[C@H](Cc2csc3ccc(Cl)cc23)N(C)C(=O)[C@H](Cc2cccc(F)c2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC2=CCCC2)NC(=O)[C@@H](CCC#N)OC(=O)[C@H](C)N(C)C1=O.

What is the InChIKey of 3-[(2R,5S,8S,11S,14S,17S,20S)-14-[(5-chloro-1-benzothiophen-3-yl)methyl]-5-(cyclopenten-1-ylmethyl)-11-[(3-fluorophenyl)methyl]-7,13,19,20-tetramethyl-8,17-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile?

The InChIKey is XIOSCLPNJCDNQG-ZRLMHKRXSA-N. The full InChI is InChI=1S/C51H65ClFN7O8S/c1-29(2)21-38-48(64)58(6)31(5)51(67)68-43(17-12-20-54)47(63)57-39(24-32-13-9-10-14-32)49(65)59(7)41(22-30(3)4)45(61)56-40(25-33-15-11-16-36(53)23-33)50(66)60(8)42(46(62)55-38)26-34-28-69-44-19-18-35(52)27-37(34)44/h11,13,15-16,18-19,23,27-31,38-43H,9-10,12,14,17,21-22,24-26H2,1-8H3,(H,55,62)(H,56,61)(H,57,63)/t31-,38-,39-,40-,41-,42-,43+/m0/s1.

What are the key properties of 3-[(2R,5S,8S,11S,14S,17S,20S)-14-[(5-chloro-1-benzothiophen-3-yl)methyl]-5-(cyclopenten-1-ylmethyl)-11-[(3-fluorophenyl)methyl]-7,13,19,20-tetramethyl-8,17-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile?

3-[(2R,5S,8S,11S,14S,17S,20S)-14-[(5-chloro-1-benzothiophen-3-yl)methyl]-5-(cyclopenten-1-ylmethyl)-11-[(3-fluorophenyl)methyl]-7,13,19,20-tetramethyl-8,17-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile has a molecular weight of 990.64 g/mol, XLogP of 6.26, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,5S,8S,11S,14S,17S,20S)-14-[(5-chloro-1-benzothiophen-3-yl)methyl]-5-(cyclopenten-1-ylmethyl)-11-[(3-fluorophenyl)methyl]-7,13,19,20-tetramethyl-8,17-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile is sourced from PubChem (CID 171037084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).