(2S)-2-amino-5-[phenylmethoxycarbonyl-[N'-[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]carbamimidoyl]amino]pentanoic acid

C43H48N6O9 — CID 70048657

About (2S)-2-amino-5-[phenylmethoxycarbonyl-[N'-[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]carbamimidoyl]amino]pentanoic acid

(2S)-2-amino-5-[phenylmethoxycarbonyl-[N'-[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]carbamimidoyl]amino]pentanoic acid (PubChem CID 70048657) has the molecular formula C43H48N6O9 and a molecular weight of 792.89 g/mol. Its IUPAC name is (2S)-2-amino-5-[phenylmethoxycarbonyl-[N'-[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]carbamimidoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[phenylmethoxycarbonyl-[N'-[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]carbamimidoyl]amino]pentanoic acid
• PubChem CID: 70048657
• Molecular Formula: C43H48N6O9
• Molecular Weight: 792.89 g/mol
• Exact Mass: 792.35
• IUPAC Name: (2S)-2-amino-5-[phenylmethoxycarbonyl-[N'-[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]carbamimidoyl]amino]pentanoic acid
• SMILES: N/C(=N\C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OCc1ccccc1)N(CCC[C@H](N)C(=O)O)C(=O)OCc1ccccc1
• InChI: InChI=1S/C43H48N6O9/c44-35(40(52)53)18-10-25-49(43(55)58-29-33-16-8-3-9-17-33)41(45)47-38(50)37-19-11-24-48(37)39(51)36(46-42(54)57-28-32-14-6-2-7-15-32)26-30-20-22-34(23-21-30)56-27-31-12-4-1-5-13-31/h1-9,12-17,20-23,35-37H,10-11,18-19,24-29,44H2,(H,46,54)(H,52,53)(H2,45,47,50)/t35-,36-,37-/m0/s1
• InChIKey: DYDCMRRYDDBBBK-FSEITFBQSA-N
• XLogP: 4.77
• TPSA: 216.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	792.89
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 (2S)-2-amino-5-[phenylmethoxycarbonyl-[N'-[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]carbamimidoyl]amino]pentanoic acid?

The IUPAC name of (2S)-2-amino-5-[phenylmethoxycarbonyl-[N'-[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]carbamimidoyl]amino]pentanoic acid (CID 70048657) is (2S)-2-amino-5-[phenylmethoxycarbonyl-[N'-[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]carbamimidoyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-2-amino-5-[phenylmethoxycarbonyl-[N'-[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]carbamimidoyl]amino]pentanoic acid?

The canonical SMILES for (2S)-2-amino-5-[phenylmethoxycarbonyl-[N'-[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]carbamimidoyl]amino]pentanoic acid is N/C(=N\C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OCc1ccccc1)N(CCC[C@H](N)C(=O)O)C(=O)OCc1ccccc1.

What is the InChIKey of (2S)-2-amino-5-[phenylmethoxycarbonyl-[N'-[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]carbamimidoyl]amino]pentanoic acid?

The InChIKey is DYDCMRRYDDBBBK-FSEITFBQSA-N. The full InChI is InChI=1S/C43H48N6O9/c44-35(40(52)53)18-10-25-49(43(55)58-29-33-16-8-3-9-17-33)41(45)47-38(50)37-19-11-24-48(37)39(51)36(46-42(54)57-28-32-14-6-2-7-15-32)26-30-20-22-34(23-21-30)56-27-31-12-4-1-5-13-31/h1-9,12-17,20-23,35-37H,10-11,18-19,24-29,44H2,(H,46,54)(H,52,53)(H2,45,47,50)/t35-,36-,37-/m0/s1.

What are the key properties of (2S)-2-amino-5-[phenylmethoxycarbonyl-[N'-[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]carbamimidoyl]amino]pentanoic acid?

(2S)-2-amino-5-[phenylmethoxycarbonyl-[N'-[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]carbamimidoyl]amino]pentanoic acid has a molecular weight of 792.89 g/mol, XLogP of 4.77, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[phenylmethoxycarbonyl-[N'-[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]carbamimidoyl]amino]pentanoic acid is sourced from PubChem (CID 70048657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).