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

C49H83N7O8 — CID 155767509

About 3-[(2R,5S,8S,11S,14S,17S,20S)-14-(cyclohexylmethyl)-5-(cyclopentylmethyl)-7,13,19,20-tetramethyl-17-[(2R)-2-methylhexyl]-8,11-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-(cyclohexylmethyl)-5-(cyclopentylmethyl)-7,13,19,20-tetramethyl-17-[(2R)-2-methylhexyl]-8,11-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 155767509) has the molecular formula C49H83N7O8 and a molecular weight of 898.24 g/mol. Its IUPAC name is 3-[(2R,5S,8S,11S,14S,17S,20S)-14-(cyclohexylmethyl)-5-(cyclopentylmethyl)-7,13,19,20-tetramethyl-17-[(2R)-2-methylhexyl]-8,11-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-(cyclohexylmethyl)-5-(cyclopentylmethyl)-7,13,19,20-tetramethyl-17-[(2R)-2-methylhexyl]-8,11-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: 155767509
• Molecular Formula: C49H83N7O8
• Molecular Weight: 898.24 g/mol
• Exact Mass: 897.63
• IUPAC Name: 3-[(2R,5S,8S,11S,14S,17S,20S)-14-(cyclohexylmethyl)-5-(cyclopentylmethyl)-7,13,19,20-tetramethyl-17-[(2R)-2-methylhexyl]-8,11-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile
• SMILES: CCCC[C@@H](C)C[C@@H]1NC(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC2CCCC2)NC(=O)[C@@H](CCC#N)OC(=O)[C@H](C)N(C)C1=O
• InChI: InChI=1S/C49H83N7O8/c1-11-12-19-33(6)28-38-46(60)54(8)34(7)49(63)64-42(24-18-25-50)45(59)53-39(29-35-22-16-17-23-35)48(62)55(9)40(27-32(4)5)43(57)51-37(26-31(2)3)47(61)56(10)41(44(58)52-38)30-36-20-14-13-15-21-36/h31-42H,11-24,26-30H2,1-10H3,(H,51,57)(H,52,58)(H,53,59)/t33-,34+,37+,38+,39+,40+,41+,42-/m1/s1
• InChIKey: YQABWEATAKWCKR-KJQYZJAHSA-N
• XLogP: 6.03
• TPSA: 198.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.24
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5S,8S,11S,14S,17S,20S)-14-(cyclohexylmethyl)-5-(cyclopentylmethyl)-7,13,19,20-tetramethyl-17-[(2R)-2-methylhexyl]-8,11-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-(cyclohexylmethyl)-5-(cyclopentylmethyl)-7,13,19,20-tetramethyl-17-[(2R)-2-methylhexyl]-8,11-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile (CID 155767509) is 3-[(2R,5S,8S,11S,14S,17S,20S)-14-(cyclohexylmethyl)-5-(cyclopentylmethyl)-7,13,19,20-tetramethyl-17-[(2R)-2-methylhexyl]-8,11-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-(cyclohexylmethyl)-5-(cyclopentylmethyl)-7,13,19,20-tetramethyl-17-[(2R)-2-methylhexyl]-8,11-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-(cyclohexylmethyl)-5-(cyclopentylmethyl)-7,13,19,20-tetramethyl-17-[(2R)-2-methylhexyl]-8,11-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile is CCCC[C@@H](C)C[C@@H]1NC(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC2CCCC2)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-(cyclohexylmethyl)-5-(cyclopentylmethyl)-7,13,19,20-tetramethyl-17-[(2R)-2-methylhexyl]-8,11-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 YQABWEATAKWCKR-KJQYZJAHSA-N. The full InChI is InChI=1S/C49H83N7O8/c1-11-12-19-33(6)28-38-46(60)54(8)34(7)49(63)64-42(24-18-25-50)45(59)53-39(29-35-22-16-17-23-35)48(62)55(9)40(27-32(4)5)43(57)51-37(26-31(2)3)47(61)56(10)41(44(58)52-38)30-36-20-14-13-15-21-36/h31-42H,11-24,26-30H2,1-10H3,(H,51,57)(H,52,58)(H,53,59)/t33-,34+,37+,38+,39+,40+,41+,42-/m1/s1.

What are the key properties of 3-[(2R,5S,8S,11S,14S,17S,20S)-14-(cyclohexylmethyl)-5-(cyclopentylmethyl)-7,13,19,20-tetramethyl-17-[(2R)-2-methylhexyl]-8,11-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-(cyclohexylmethyl)-5-(cyclopentylmethyl)-7,13,19,20-tetramethyl-17-[(2R)-2-methylhexyl]-8,11-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 898.24 g/mol, XLogP of 6.03, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,5S,8S,11S,14S,17S,20S)-14-(cyclohexylmethyl)-5-(cyclopentylmethyl)-7,13,19,20-tetramethyl-17-[(2R)-2-methylhexyl]-8,11-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 155767509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).