(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]butanediamide

C22H35N7O6 — CID 138602979

About (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]butanediamide

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]butanediamide (PubChem CID 138602979) has the molecular formula C22H35N7O6 and a molecular weight of 493.57 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]butanediamide
• PubChem CID: 138602979
• Molecular Formula: C22H35N7O6
• Molecular Weight: 493.57 g/mol
• Exact Mass: 493.26
• IUPAC Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]butanediamide
• SMILES: NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(N)=O)C(N)=O
• InChI: InChI=1S/C22H35N7O6/c23-9-5-4-8-15(21(34)28-16(19(26)32)11-18(25)31)27-22(35)17(29-20(33)14(24)12-30)10-13-6-2-1-3-7-13/h1-3,6-7,14-17,30H,4-5,8-12,23-24H2,(H2,25,31)(H2,26,32)(H,27,35)(H,28,34)(H,29,33)/t14-,15-,16-,17-/m0/s1
• InChIKey: CLIFGNDARKNMJD-QAETUUGQSA-N
• XLogP: -3.51
• TPSA: 245.75 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.57
LogP ≤ 5	-3.51
H-Bond Donors ≤ 5	8
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)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]butanediamide?

The IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]butanediamide (CID 138602979) is (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]butanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]butanediamide?

The canonical SMILES for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]butanediamide is NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(N)=O)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]butanediamide?

The InChIKey is CLIFGNDARKNMJD-QAETUUGQSA-N. The full InChI is InChI=1S/C22H35N7O6/c23-9-5-4-8-15(21(34)28-16(19(26)32)11-18(25)31)27-22(35)17(29-20(33)14(24)12-30)10-13-6-2-1-3-7-13/h1-3,6-7,14-17,30H,4-5,8-12,23-24H2,(H2,25,31)(H2,26,32)(H,27,35)(H,28,34)(H,29,33)/t14-,15-,16-,17-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]butanediamide?

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]butanediamide has a molecular weight of 493.57 g/mol, XLogP of -3.51, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]butanediamide is sourced from PubChem (CID 138602979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).