N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-1-hydroxy-1-phenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

C34H55N3O6 — CID 177180980

About N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-1-hydroxy-1-phenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-1-hydroxy-1-phenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 177180980) has the molecular formula C34H55N3O6 and a molecular weight of 601.83 g/mol. Its IUPAC name is N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-1-hydroxy-1-phenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-1-hydroxy-1-phenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• PubChem CID: 177180980
• Molecular Formula: C34H55N3O6
• Molecular Weight: 601.83 g/mol
• Exact Mass: 601.41
• IUPAC Name: N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-1-hydroxy-1-phenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• SMILES: C=C[C@@H](NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)CC(C)C)C(O)c1ccccc1
• InChI: InChI=1S/C34H55N3O6/c1-10-23(5)31(36(7)29(38)20-22(3)4)28(42-8)21-30(39)37-19-15-18-27(37)33(43-9)24(6)34(41)35-26(11-2)32(40)25-16-13-12-14-17-25/h11-14,16-17,22-24,26-28,31-33,40H,2,10,15,18-21H2,1,3-9H3,(H,35,41)/t23-,24+,26+,27-,28+,31-,32?,33+/m0/s1
• InChIKey: RCMXZSKUHYKITE-BGPLBXKASA-N
• XLogP: 4.36
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.83
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-1-hydroxy-1-phenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The IUPAC name of N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-1-hydroxy-1-phenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 177180980) is N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-1-hydroxy-1-phenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

What is the SMILES notation for N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-1-hydroxy-1-phenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The canonical SMILES for N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-1-hydroxy-1-phenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is C=C[C@@H](NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)CC(C)C)C(O)c1ccccc1.

What is the InChIKey of N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-1-hydroxy-1-phenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The InChIKey is RCMXZSKUHYKITE-BGPLBXKASA-N. The full InChI is InChI=1S/C34H55N3O6/c1-10-23(5)31(36(7)29(38)20-22(3)4)28(42-8)21-30(39)37-19-15-18-27(37)33(43-9)24(6)34(41)35-26(11-2)32(40)25-16-13-12-14-17-25/h11-14,16-17,22-24,26-28,31-33,40H,2,10,15,18-21H2,1,3-9H3,(H,35,41)/t23-,24+,26+,27-,28+,31-,32?,33+/m0/s1.

What are the key properties of N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-1-hydroxy-1-phenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-1-hydroxy-1-phenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide has a molecular weight of 601.83 g/mol, XLogP of 4.36, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-1-hydroxy-1-phenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 177180980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).