(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-benzamidohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

C39H56N6O8 — CID 56672657

About (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-benzamidohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-benzamidohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 56672657) has the molecular formula C39H56N6O8 and a molecular weight of 736.91 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-benzamidohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-benzamidohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 56672657
• Molecular Formula: C39H56N6O8
• Molecular Weight: 736.91 g/mol
• Exact Mass: 736.42
• IUPAC Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-benzamidohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
• SMILES: CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)c1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O
• InChI: InChI=1S/C39H56N6O8/c1-5-25(4)33(37(50)43-31(39(52)53)22-24(2)3)44-35(48)30(23-26-16-18-28(46)19-17-26)42-36(49)32-15-11-21-45(32)38(51)29(14-9-10-20-40)41-34(47)27-12-7-6-8-13-27/h6-8,12-13,16-19,24-25,29-33,46H,5,9-11,14-15,20-23,40H2,1-4H3,(H,41,47)(H,42,49)(H,43,50)(H,44,48)(H,52,53)/t25-,29+,30+,31+,32+,33+/m1/s1
• InChIKey: NTVLRTRSORSWIK-SIIXGJQHSA-N
• XLogP: 2.48
• TPSA: 220.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.91
LogP ≤ 5	2.48
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 (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-benzamidohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-benzamidohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (CID 56672657) is (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-benzamidohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-benzamidohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-benzamidohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)c1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-benzamidohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?

The InChIKey is NTVLRTRSORSWIK-SIIXGJQHSA-N. The full InChI is InChI=1S/C39H56N6O8/c1-5-25(4)33(37(50)43-31(39(52)53)22-24(2)3)44-35(48)30(23-26-16-18-28(46)19-17-26)42-36(49)32-15-11-21-45(32)38(51)29(14-9-10-20-40)41-34(47)27-12-7-6-8-13-27/h6-8,12-13,16-19,24-25,29-33,46H,5,9-11,14-15,20-23,40H2,1-4H3,(H,41,47)(H,42,49)(H,43,50)(H,44,48)(H,52,53)/t25-,29+,30+,31+,32+,33+/m1/s1.

What are the key properties of (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-benzamidohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-benzamidohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 736.91 g/mol, XLogP of 2.48, 20 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-benzamidohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 56672657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).