(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-[3-(6-carboxy-5-methyl-4-oxohexoxy)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid

C53H81N3O13 — CID 162023437

About (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-[3-(6-carboxy-5-methyl-4-oxohexoxy)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid

(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-[3-(6-carboxy-5-methyl-4-oxohexoxy)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid (PubChem CID 162023437) has the molecular formula C53H81N3O13 and a molecular weight of 968.24 g/mol. Its IUPAC name is (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-[3-(6-carboxy-5-methyl-4-oxohexoxy)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-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-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-[3-(6-carboxy-5-methyl-4-oxohexoxy)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid
• PubChem CID: 162023437
• Molecular Formula: C53H81N3O13
• Molecular Weight: 968.24 g/mol
• Exact Mass: 967.58
• IUPAC Name: (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-[3-(6-carboxy-5-methyl-4-oxohexoxy)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](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]1[C@H]2CC[C@H](C2)N1C(=O)CCOCCCC(=O)C(C)CC(=O)O)C(C)C
• InChI: InChI=1S/C53H81N3O13/c1-10-33(4)49(45(67-8)31-47(61)55-23-14-18-41(55)51(68-9)35(6)43(58)29-38(53(65)66)27-36-16-12-11-13-17-36)54(7)52(64)40(32(2)3)30-44(59)50-37-20-21-39(28-37)56(50)46(60)22-25-69-24-15-19-42(57)34(5)26-48(62)63/h11-13,16-17,32-35,37-41,45,49-51H,10,14-15,18-31H2,1-9H3,(H,62,63)(H,65,66)/t33-,34?,35-,37-,38+,39+,40-,41-,45+,49-,50-,51+/m0/s1
• InChIKey: SBPPGWMAMSCWFZ-VMHMPMETSA-N
• XLogP: 6.29
• TPSA: 214.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 31
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.24
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-[3-(6-carboxy-5-methyl-4-oxohexoxy)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-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-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-[3-(6-carboxy-5-methyl-4-oxohexoxy)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid (CID 162023437) is (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-[3-(6-carboxy-5-methyl-4-oxohexoxy)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-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-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-[3-(6-carboxy-5-methyl-4-oxohexoxy)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-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-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-[3-(6-carboxy-5-methyl-4-oxohexoxy)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid is CC[C@H](C)[C@@H]([C@@H](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]1[C@H]2CC[C@H](C2)N1C(=O)CCOCCCC(=O)C(C)CC(=O)O)C(C)C.

What is the InChIKey of (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-[3-(6-carboxy-5-methyl-4-oxohexoxy)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid?

The InChIKey is SBPPGWMAMSCWFZ-VMHMPMETSA-N. The full InChI is InChI=1S/C53H81N3O13/c1-10-33(4)49(45(67-8)31-47(61)55-23-14-18-41(55)51(68-9)35(6)43(58)29-38(53(65)66)27-36-16-12-11-13-17-36)54(7)52(64)40(32(2)3)30-44(59)50-37-20-21-39(28-37)56(50)46(60)22-25-69-24-15-19-42(57)34(5)26-48(62)63/h11-13,16-17,32-35,37-41,45,49-51H,10,14-15,18-31H2,1-9H3,(H,62,63)(H,65,66)/t33-,34?,35-,37-,38+,39+,40-,41-,45+,49-,50-,51+/m0/s1.

What are the key properties of (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-[3-(6-carboxy-5-methyl-4-oxohexoxy)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid?

(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-[3-(6-carboxy-5-methyl-4-oxohexoxy)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid has a molecular weight of 968.24 g/mol, XLogP of 6.29, 31 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-[3-(6-carboxy-5-methyl-4-oxohexoxy)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid is sourced from PubChem (CID 162023437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).