(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(4S)-4-[[(2S,5S)-5-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid

C52H79N3O10 — CID 159290389

About (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(4S)-4-[[(2S,5S)-5-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid

(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(4S)-4-[[(2S,5S)-5-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid (PubChem CID 159290389) has the molecular formula C52H79N3O10 and a molecular weight of 906.21 g/mol. Its IUPAC name is (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(4S)-4-[[(2S,5S)-5-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid.

Molecular Properties

• Compound Name: (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(4S)-4-[[(2S,5S)-5-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid
• PubChem CID: 159290389
• Molecular Formula: C52H79N3O10
• Molecular Weight: 906.21 g/mol
• Exact Mass: 905.58
• IUPAC Name: (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(4S)-4-[[(2S,5S)-5-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid
• SMILES: CCC(C)[C@@H](C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCC1[C@H]2CCC#CCC[C@@H]12)C(C)C
• InChI: InChI=1S/C52H79N3O10/c1-12-34(6)48(45(63-10)30-46(58)55-26-20-25-42(55)49(64-11)35(7)43(56)28-37(51(60)61)27-36-21-16-15-17-22-36)53(8)50(59)40(32(2)3)29-44(57)47(33(4)5)54(9)52(62)65-31-41-38-23-18-13-14-19-24-39(38)41/h15-17,21-22,32-35,37-42,45,47-49H,12,18-20,23-31H2,1-11H3,(H,60,61)/t34?,35-,37+,38-,39+,40-,41?,42-,45?,47-,48-,49+/m0/s1
• InChIKey: LFPKLQQHUFBFGP-JUOJAJEPSA-N
• XLogP: 7.57
• TPSA: 160.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.21
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(4S)-4-[[(2S,5S)-5-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid?

The IUPAC name of (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(4S)-4-[[(2S,5S)-5-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid (CID 159290389) is (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(4S)-4-[[(2S,5S)-5-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid.

What is the SMILES notation for (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(4S)-4-[[(2S,5S)-5-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid?

The canonical SMILES for (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(4S)-4-[[(2S,5S)-5-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid is CCC(C)[C@@H](C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCC1[C@H]2CCC#CCC[C@@H]12)C(C)C.

What is the InChIKey of (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(4S)-4-[[(2S,5S)-5-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid?

The InChIKey is LFPKLQQHUFBFGP-JUOJAJEPSA-N. The full InChI is InChI=1S/C52H79N3O10/c1-12-34(6)48(45(63-10)30-46(58)55-26-20-25-42(55)49(64-11)35(7)43(56)28-37(51(60)61)27-36-21-16-15-17-22-36)53(8)50(59)40(32(2)3)29-44(57)47(33(4)5)54(9)52(62)65-31-41-38-23-18-13-14-19-24-39(38)41/h15-17,21-22,32-35,37-42,45,47-49H,12,18-20,23-31H2,1-11H3,(H,60,61)/t34?,35-,37+,38-,39+,40-,41?,42-,45?,47-,48-,49+/m0/s1.

What are the key properties of (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(4S)-4-[[(2S,5S)-5-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid?

(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(4S)-4-[[(2S,5S)-5-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid has a molecular weight of 906.21 g/mol, XLogP of 7.57, 25 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(4S)-4-[[(2S,5S)-5-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid is sourced from PubChem (CID 159290389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).