(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-N-[(2R)-2-methoxy-4-oxobutyl]-5-methyl-N-propylheptanamide

C27H52N4O6 — CID 88914284

About (3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-N-[(2R)-2-methoxy-4-oxobutyl]-5-methyl-N-propylheptanamide

(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-N-[(2R)-2-methoxy-4-oxobutyl]-5-methyl-N-propylheptanamide (PubChem CID 88914284) has the molecular formula C27H52N4O6 and a molecular weight of 528.74 g/mol. Its IUPAC name is (3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-N-[(2R)-2-methoxy-4-oxobutyl]-5-methyl-N-propylheptanamide.

Molecular Properties

• Compound Name: (3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-N-[(2R)-2-methoxy-4-oxobutyl]-5-methyl-N-propylheptanamide
• PubChem CID: 88914284
• Molecular Formula: C27H52N4O6
• Molecular Weight: 528.74 g/mol
• Exact Mass: 528.39
• IUPAC Name: (3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-N-[(2R)-2-methoxy-4-oxobutyl]-5-methyl-N-propylheptanamide
• SMILES: CCCN(C[C@@H](CC=O)OC)C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)CN(C)C)C(C)C
• InChI: InChI=1S/C27H52N4O6/c1-11-14-31(17-21(36-9)13-15-32)24(34)16-22(37-10)26(20(5)12-2)30(8)27(35)25(19(3)4)28-23(33)18-29(6)7/h15,19-22,25-26H,11-14,16-18H2,1-10H3,(H,28,33)/t20-,21+,22+,25-,26-/m0/s1
• InChIKey: HFHUNIZMNSGMIW-MKLAZCRDSA-N
• XLogP: 1.81
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.74
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-N-[(2R)-2-methoxy-4-oxobutyl]-5-methyl-N-propylheptanamide?

The IUPAC name of (3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-N-[(2R)-2-methoxy-4-oxobutyl]-5-methyl-N-propylheptanamide (CID 88914284) is (3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-N-[(2R)-2-methoxy-4-oxobutyl]-5-methyl-N-propylheptanamide.

What is the SMILES notation for (3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-N-[(2R)-2-methoxy-4-oxobutyl]-5-methyl-N-propylheptanamide?

The canonical SMILES for (3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-N-[(2R)-2-methoxy-4-oxobutyl]-5-methyl-N-propylheptanamide is CCCN(C[C@@H](CC=O)OC)C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)CN(C)C)C(C)C.

What is the InChIKey of (3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-N-[(2R)-2-methoxy-4-oxobutyl]-5-methyl-N-propylheptanamide?

The InChIKey is HFHUNIZMNSGMIW-MKLAZCRDSA-N. The full InChI is InChI=1S/C27H52N4O6/c1-11-14-31(17-21(36-9)13-15-32)24(34)16-22(37-10)26(20(5)12-2)30(8)27(35)25(19(3)4)28-23(33)18-29(6)7/h15,19-22,25-26H,11-14,16-18H2,1-10H3,(H,28,33)/t20-,21+,22+,25-,26-/m0/s1.

What are the key properties of (3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-N-[(2R)-2-methoxy-4-oxobutyl]-5-methyl-N-propylheptanamide?

(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-N-[(2R)-2-methoxy-4-oxobutyl]-5-methyl-N-propylheptanamide has a molecular weight of 528.74 g/mol, XLogP of 1.81, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-N-[(2R)-2-methoxy-4-oxobutyl]-5-methyl-N-propylheptanamide is sourced from PubChem (CID 88914284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).