(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-N-methylsulfonyl-4-oxohexanamide

C₃₅H₅₈N₄O₈S — CID 158850589

About (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-N-methylsulfonyl-4-oxohexanamide

(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-N-methylsulfonyl-4-oxohexanamide (PubChem CID 158850589) has the molecular formula C₃₅H₅₈N₄O₈S and a molecular weight of 694.94 g/mol. Its IUPAC name is (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-N-methylsulfonyl-4-oxohexanamide.

Molecular Properties

• Compound Name: (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-N-methylsulfonyl-4-oxohexanamide
• PubChem CID: 158850589
• Molecular Formula: C₃₅H₅₈N₄O₈S
• Molecular Weight: 694.94 g/mol
• Exact Mass: 694.40
• IUPAC Name: (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-N-methylsulfonyl-4-oxohexanamide
• 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)NS(C)(=O)=O)OC)N(C)C(=O)[C@@H](N)C(C)C
• InChI: InChI=1S/C35H58N4O8S/c1-10-23(4)32(38(6)35(43)31(36)22(2)3)29(46-7)21-30(41)39-18-14-17-27(39)33(47-8)24(5)28(40)20-26(34(42)37-48(9,44)45)19-25-15-12-11-13-16-25/h11-13,15-16,22-24,26-27,29,31-33H,10,14,17-21,36H2,1-9H3,(H,37,42)/t23-,24-,26+,27-,29+,31-,32-,33+/m0/s1
• InChIKey: XXZYMFKJTGRZPT-NGJAEVHRSA-N
• XLogP: 2.78
• TPSA: 165.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.94
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-N-methylsulfonyl-4-oxohexanamide?

The IUPAC name of (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-N-methylsulfonyl-4-oxohexanamide (CID 158850589) is (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-N-methylsulfonyl-4-oxohexanamide.

What is the SMILES notation for (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-N-methylsulfonyl-4-oxohexanamide?

The canonical SMILES for (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-N-methylsulfonyl-4-oxohexanamide 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)NS(C)(=O)=O)OC)N(C)C(=O)[C@@H](N)C(C)C.

What is the InChIKey of (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-N-methylsulfonyl-4-oxohexanamide?

The InChIKey is XXZYMFKJTGRZPT-NGJAEVHRSA-N. The full InChI is InChI=1S/C35H58N4O8S/c1-10-23(4)32(38(6)35(43)31(36)22(2)3)29(46-7)21-30(41)39-18-14-17-27(39)33(47-8)24(5)28(40)20-26(34(42)37-48(9,44)45)19-25-15-12-11-13-16-25/h11-13,15-16,22-24,26-27,29,31-33H,10,14,17-21,36H2,1-9H3,(H,37,42)/t23-,24-,26+,27-,29+,31-,32-,33+/m0/s1.

What are the key properties of (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-N-methylsulfonyl-4-oxohexanamide?

(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-N-methylsulfonyl-4-oxohexanamide has a molecular weight of 694.94 g/mol, XLogP of 2.78, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-N-methylsulfonyl-4-oxohexanamide is sourced from PubChem (CID 158850589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158850589 — identifiers, structure, computed properties (public domain)

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