(3S,4R,5R)-3-methoxy-N-[(3S)-2-methoxy-3-methyl-4-oxo-4-(2-phenylethylamino)butyl]-5-methyl-4-[methyl-[2-(3-methylbutanoylamino)acetyl]amino]-N-propylheptanamide

C34H58N4O6 — CID 135229243

About (3S,4R,5R)-3-methoxy-N-[(3S)-2-methoxy-3-methyl-4-oxo-4-(2-phenylethylamino)butyl]-5-methyl-4-[methyl-[2-(3-methylbutanoylamino)acetyl]amino]-N-propylheptanamide

(3S,4R,5R)-3-methoxy-N-[(3S)-2-methoxy-3-methyl-4-oxo-4-(2-phenylethylamino)butyl]-5-methyl-4-[methyl-[2-(3-methylbutanoylamino)acetyl]amino]-N-propylheptanamide (PubChem CID 135229243) has the molecular formula C34H58N4O6 and a molecular weight of 618.86 g/mol. Its IUPAC name is (3S,4R,5R)-3-methoxy-N-[(3S)-2-methoxy-3-methyl-4-oxo-4-(2-phenylethylamino)butyl]-5-methyl-4-[methyl-[2-(3-methylbutanoylamino)acetyl]amino]-N-propylheptanamide.

Molecular Properties

• Compound Name: (3S,4R,5R)-3-methoxy-N-[(3S)-2-methoxy-3-methyl-4-oxo-4-(2-phenylethylamino)butyl]-5-methyl-4-[methyl-[2-(3-methylbutanoylamino)acetyl]amino]-N-propylheptanamide
• PubChem CID: 135229243
• Molecular Formula: C34H58N4O6
• Molecular Weight: 618.86 g/mol
• Exact Mass: 618.44
• IUPAC Name: (3S,4R,5R)-3-methoxy-N-[(3S)-2-methoxy-3-methyl-4-oxo-4-(2-phenylethylamino)butyl]-5-methyl-4-[methyl-[2-(3-methylbutanoylamino)acetyl]amino]-N-propylheptanamide
• SMILES: CCCN(CC(OC)[C@H](C)C(=O)NCCc1ccccc1)C(=O)C[C@H](OC)[C@@H]([C@H](C)CC)N(C)C(=O)CNC(=O)CC(C)C
• InChI: InChI=1S/C34H58N4O6/c1-10-19-38(23-29(44-9)26(6)34(42)35-18-17-27-15-13-12-14-16-27)31(40)21-28(43-8)33(25(5)11-2)37(7)32(41)22-36-30(39)20-24(3)4/h12-16,24-26,28-29,33H,10-11,17-23H2,1-9H3,(H,35,42)(H,36,39)/t25-,26+,28+,29?,33-/m1/s1
• InChIKey: HHBRSVYXKAXWHV-ONHHGWDMSA-N
• XLogP: 3.68
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.86
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-3-methoxy-N-[(3S)-2-methoxy-3-methyl-4-oxo-4-(2-phenylethylamino)butyl]-5-methyl-4-[methyl-[2-(3-methylbutanoylamino)acetyl]amino]-N-propylheptanamide?

The IUPAC name of (3S,4R,5R)-3-methoxy-N-[(3S)-2-methoxy-3-methyl-4-oxo-4-(2-phenylethylamino)butyl]-5-methyl-4-[methyl-[2-(3-methylbutanoylamino)acetyl]amino]-N-propylheptanamide (CID 135229243) is (3S,4R,5R)-3-methoxy-N-[(3S)-2-methoxy-3-methyl-4-oxo-4-(2-phenylethylamino)butyl]-5-methyl-4-[methyl-[2-(3-methylbutanoylamino)acetyl]amino]-N-propylheptanamide.

What is the SMILES notation for (3S,4R,5R)-3-methoxy-N-[(3S)-2-methoxy-3-methyl-4-oxo-4-(2-phenylethylamino)butyl]-5-methyl-4-[methyl-[2-(3-methylbutanoylamino)acetyl]amino]-N-propylheptanamide?

The canonical SMILES for (3S,4R,5R)-3-methoxy-N-[(3S)-2-methoxy-3-methyl-4-oxo-4-(2-phenylethylamino)butyl]-5-methyl-4-[methyl-[2-(3-methylbutanoylamino)acetyl]amino]-N-propylheptanamide is CCCN(CC(OC)[C@H](C)C(=O)NCCc1ccccc1)C(=O)C[C@H](OC)[C@@H]([C@H](C)CC)N(C)C(=O)CNC(=O)CC(C)C.

What is the InChIKey of (3S,4R,5R)-3-methoxy-N-[(3S)-2-methoxy-3-methyl-4-oxo-4-(2-phenylethylamino)butyl]-5-methyl-4-[methyl-[2-(3-methylbutanoylamino)acetyl]amino]-N-propylheptanamide?

The InChIKey is HHBRSVYXKAXWHV-ONHHGWDMSA-N. The full InChI is InChI=1S/C34H58N4O6/c1-10-19-38(23-29(44-9)26(6)34(42)35-18-17-27-15-13-12-14-16-27)31(40)21-28(43-8)33(25(5)11-2)37(7)32(41)22-36-30(39)20-24(3)4/h12-16,24-26,28-29,33H,10-11,17-23H2,1-9H3,(H,35,42)(H,36,39)/t25-,26+,28+,29?,33-/m1/s1.

What are the key properties of (3S,4R,5R)-3-methoxy-N-[(3S)-2-methoxy-3-methyl-4-oxo-4-(2-phenylethylamino)butyl]-5-methyl-4-[methyl-[2-(3-methylbutanoylamino)acetyl]amino]-N-propylheptanamide?

(3S,4R,5R)-3-methoxy-N-[(3S)-2-methoxy-3-methyl-4-oxo-4-(2-phenylethylamino)butyl]-5-methyl-4-[methyl-[2-(3-methylbutanoylamino)acetyl]amino]-N-propylheptanamide has a molecular weight of 618.86 g/mol, XLogP of 3.68, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-3-methoxy-N-[(3S)-2-methoxy-3-methyl-4-oxo-4-(2-phenylethylamino)butyl]-5-methyl-4-[methyl-[2-(3-methylbutanoylamino)acetyl]amino]-N-propylheptanamide is sourced from PubChem (CID 135229243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).