1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R,3R)-2-amino-3-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-3-(methylamino)pyrrolidine-3-carboxylic acid

C37H55N7O6 — CID 166917939

About 1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R,3R)-2-amino-3-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-3-(methylamino)pyrrolidine-3-carboxylic acid

1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R,3R)-2-amino-3-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-3-(methylamino)pyrrolidine-3-carboxylic acid (PubChem CID 166917939) has the molecular formula C37H55N7O6 and a molecular weight of 693.89 g/mol. Its IUPAC name is 1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R,3R)-2-amino-3-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-3-(methylamino)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R,3R)-2-amino-3-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-3-(methylamino)pyrrolidine-3-carboxylic acid
• PubChem CID: 166917939
• Molecular Formula: C37H55N7O6
• Molecular Weight: 693.89 g/mol
• Exact Mass: 693.42
• IUPAC Name: 1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R,3R)-2-amino-3-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-3-(methylamino)pyrrolidine-3-carboxylic acid
• SMILES: CNC1(C(=O)O)CCN(C(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)[C@H](C)c2ccccc2)C1
• InChI: InChI=1S/C37H55N7O6/c1-24(2)21-29(32(45)41-28(17-11-12-19-38)35(48)44-20-18-37(23-44,40-4)36(49)50)42-33(46)30(22-26-13-7-5-8-14-26)43-34(47)31(39)25(3)27-15-9-6-10-16-27/h5-10,13-16,24-25,28-31,40H,11-12,17-23,38-39H2,1-4H3,(H,41,45)(H,42,46)(H,43,47)(H,49,50)/t25-,28-,29-,30-,31-,37?/m1/s1
• InChIKey: XBRZTUGOIGVRRA-GUCCTJBOSA-N
• XLogP: 1.26
• TPSA: 208.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.89
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R,3R)-2-amino-3-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-3-(methylamino)pyrrolidine-3-carboxylic acid?

The IUPAC name of 1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R,3R)-2-amino-3-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-3-(methylamino)pyrrolidine-3-carboxylic acid (CID 166917939) is 1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R,3R)-2-amino-3-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-3-(methylamino)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R,3R)-2-amino-3-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-3-(methylamino)pyrrolidine-3-carboxylic acid?

The canonical SMILES for 1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R,3R)-2-amino-3-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-3-(methylamino)pyrrolidine-3-carboxylic acid is CNC1(C(=O)O)CCN(C(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)[C@H](C)c2ccccc2)C1.

What is the InChIKey of 1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R,3R)-2-amino-3-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-3-(methylamino)pyrrolidine-3-carboxylic acid?

The InChIKey is XBRZTUGOIGVRRA-GUCCTJBOSA-N. The full InChI is InChI=1S/C37H55N7O6/c1-24(2)21-29(32(45)41-28(17-11-12-19-38)35(48)44-20-18-37(23-44,40-4)36(49)50)42-33(46)30(22-26-13-7-5-8-14-26)43-34(47)31(39)25(3)27-15-9-6-10-16-27/h5-10,13-16,24-25,28-31,40H,11-12,17-23,38-39H2,1-4H3,(H,41,45)(H,42,46)(H,43,47)(H,49,50)/t25-,28-,29-,30-,31-,37?/m1/s1.

What are the key properties of 1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R,3R)-2-amino-3-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-3-(methylamino)pyrrolidine-3-carboxylic acid?

1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R,3R)-2-amino-3-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-3-(methylamino)pyrrolidine-3-carboxylic acid has a molecular weight of 693.89 g/mol, XLogP of 1.26, 19 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R,3R)-2-amino-3-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-3-(methylamino)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 166917939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).