(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-4-phenylbutanamide

C30H37N5O4 — CID 147649083

About (2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-4-phenylbutanamide

(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-4-phenylbutanamide (PubChem CID 147649083) has the molecular formula C30H37N5O4 and a molecular weight of 531.66 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-4-phenylbutanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-4-phenylbutanamide
• PubChem CID: 147649083
• Molecular Formula: C30H37N5O4
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.28
• IUPAC Name: (2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-4-phenylbutanamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)NC(=O)[C@@H](CCc2ccccc2)NCc2ccc(OCCO)cc2)cc1
• InChI: InChI=1S/C30H37N5O4/c1-21(29(37)34-20-23-7-12-25(13-8-23)28(31)32)35-30(38)27(16-11-22-5-3-2-4-6-22)33-19-24-9-14-26(15-10-24)39-18-17-36/h2-10,12-15,21,27,33,36H,11,16-20H2,1H3,(H3,31,32)(H,34,37)(H,35,38)/t21-,27+/m0/s1
• InChIKey: GJDLFBQQMFIFKK-KDYSTLNUSA-N
• XLogP: 2.25
• TPSA: 149.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-4-phenylbutanamide?

The IUPAC name of (2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-4-phenylbutanamide (CID 147649083) is (2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-4-phenylbutanamide.

What is the SMILES notation for (2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-4-phenylbutanamide?

The canonical SMILES for (2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-4-phenylbutanamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)NC(=O)[C@@H](CCc2ccccc2)NCc2ccc(OCCO)cc2)cc1.

What is the InChIKey of (2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-4-phenylbutanamide?

The InChIKey is GJDLFBQQMFIFKK-KDYSTLNUSA-N. The full InChI is InChI=1S/C30H37N5O4/c1-21(29(37)34-20-23-7-12-25(13-8-23)28(31)32)35-30(38)27(16-11-22-5-3-2-4-6-22)33-19-24-9-14-26(15-10-24)39-18-17-36/h2-10,12-15,21,27,33,36H,11,16-20H2,1H3,(H3,31,32)(H,34,37)(H,35,38)/t21-,27+/m0/s1.

What are the key properties of (2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-4-phenylbutanamide?

(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-4-phenylbutanamide has a molecular weight of 531.66 g/mol, XLogP of 2.25, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-4-phenylbutanamide is sourced from PubChem (CID 147649083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).