(2S)-N-(2-amino-2-oxoethyl)-2-[[2-(3,3-diphenylpropylamino)acetyl]amino]-4-[(2R)-1-methylpyrrolidin-2-yl]-N-(2-pyridin-2-ylethyl)butanamide

C35H46N6O3 — CID 91069154

About (2S)-N-(2-amino-2-oxoethyl)-2-[[2-(3,3-diphenylpropylamino)acetyl]amino]-4-[(2R)-1-methylpyrrolidin-2-yl]-N-(2-pyridin-2-ylethyl)butanamide

(2S)-N-(2-amino-2-oxoethyl)-2-[[2-(3,3-diphenylpropylamino)acetyl]amino]-4-[(2R)-1-methylpyrrolidin-2-yl]-N-(2-pyridin-2-ylethyl)butanamide (PubChem CID 91069154) has the molecular formula C35H46N6O3 and a molecular weight of 598.79 g/mol. Its IUPAC name is (2S)-N-(2-amino-2-oxoethyl)-2-[[2-(3,3-diphenylpropylamino)acetyl]amino]-4-[(2R)-1-methylpyrrolidin-2-yl]-N-(2-pyridin-2-ylethyl)butanamide.

Molecular Properties

• Compound Name: (2S)-N-(2-amino-2-oxoethyl)-2-[[2-(3,3-diphenylpropylamino)acetyl]amino]-4-[(2R)-1-methylpyrrolidin-2-yl]-N-(2-pyridin-2-ylethyl)butanamide
• PubChem CID: 91069154
• Molecular Formula: C35H46N6O3
• Molecular Weight: 598.79 g/mol
• Exact Mass: 598.36
• IUPAC Name: (2S)-N-(2-amino-2-oxoethyl)-2-[[2-(3,3-diphenylpropylamino)acetyl]amino]-4-[(2R)-1-methylpyrrolidin-2-yl]-N-(2-pyridin-2-ylethyl)butanamide
• SMILES: CN1CCC[C@@H]1CC[C@H](NC(=O)CNCCC(c1ccccc1)c1ccccc1)C(=O)N(CCc1ccccn1)CC(N)=O
• InChI: InChI=1S/C35H46N6O3/c1-40-23-10-16-30(40)17-18-32(35(44)41(26-33(36)42)24-20-29-15-8-9-21-38-29)39-34(43)25-37-22-19-31(27-11-4-2-5-12-27)28-13-6-3-7-14-28/h2-9,11-15,21,30-32,37H,10,16-20,22-26H2,1H3,(H2,36,42)(H,39,43)/t30-,32+/m1/s1
• InChIKey: XMJMHILXFZXJMM-BHYZAODMSA-N
• XLogP: 3.11
• TPSA: 120.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.79
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-amino-2-oxoethyl)-2-[[2-(3,3-diphenylpropylamino)acetyl]amino]-4-[(2R)-1-methylpyrrolidin-2-yl]-N-(2-pyridin-2-ylethyl)butanamide?

The IUPAC name of (2S)-N-(2-amino-2-oxoethyl)-2-[[2-(3,3-diphenylpropylamino)acetyl]amino]-4-[(2R)-1-methylpyrrolidin-2-yl]-N-(2-pyridin-2-ylethyl)butanamide (CID 91069154) is (2S)-N-(2-amino-2-oxoethyl)-2-[[2-(3,3-diphenylpropylamino)acetyl]amino]-4-[(2R)-1-methylpyrrolidin-2-yl]-N-(2-pyridin-2-ylethyl)butanamide.

What is the SMILES notation for (2S)-N-(2-amino-2-oxoethyl)-2-[[2-(3,3-diphenylpropylamino)acetyl]amino]-4-[(2R)-1-methylpyrrolidin-2-yl]-N-(2-pyridin-2-ylethyl)butanamide?

The canonical SMILES for (2S)-N-(2-amino-2-oxoethyl)-2-[[2-(3,3-diphenylpropylamino)acetyl]amino]-4-[(2R)-1-methylpyrrolidin-2-yl]-N-(2-pyridin-2-ylethyl)butanamide is CN1CCC[C@@H]1CC[C@H](NC(=O)CNCCC(c1ccccc1)c1ccccc1)C(=O)N(CCc1ccccn1)CC(N)=O.

What is the InChIKey of (2S)-N-(2-amino-2-oxoethyl)-2-[[2-(3,3-diphenylpropylamino)acetyl]amino]-4-[(2R)-1-methylpyrrolidin-2-yl]-N-(2-pyridin-2-ylethyl)butanamide?

The InChIKey is XMJMHILXFZXJMM-BHYZAODMSA-N. The full InChI is InChI=1S/C35H46N6O3/c1-40-23-10-16-30(40)17-18-32(35(44)41(26-33(36)42)24-20-29-15-8-9-21-38-29)39-34(43)25-37-22-19-31(27-11-4-2-5-12-27)28-13-6-3-7-14-28/h2-9,11-15,21,30-32,37H,10,16-20,22-26H2,1H3,(H2,36,42)(H,39,43)/t30-,32+/m1/s1.

What are the key properties of (2S)-N-(2-amino-2-oxoethyl)-2-[[2-(3,3-diphenylpropylamino)acetyl]amino]-4-[(2R)-1-methylpyrrolidin-2-yl]-N-(2-pyridin-2-ylethyl)butanamide?

(2S)-N-(2-amino-2-oxoethyl)-2-[[2-(3,3-diphenylpropylamino)acetyl]amino]-4-[(2R)-1-methylpyrrolidin-2-yl]-N-(2-pyridin-2-ylethyl)butanamide has a molecular weight of 598.79 g/mol, XLogP of 3.11, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(2-amino-2-oxoethyl)-2-[[2-(3,3-diphenylpropylamino)acetyl]amino]-4-[(2R)-1-methylpyrrolidin-2-yl]-N-(2-pyridin-2-ylethyl)butanamide is sourced from PubChem (CID 91069154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).