(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]butanoic acid

C32H45N5O8 — CID 73356324

About (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]butanoic acid

(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]butanoic acid (PubChem CID 73356324) has the molecular formula C32H45N5O8 and a molecular weight of 627.74 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]butanoic acid
• PubChem CID: 73356324
• Molecular Formula: C32H45N5O8
• Molecular Weight: 627.74 g/mol
• Exact Mass: 627.33
• IUPAC Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]butanoic acid
• SMILES: CC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)[C@@H](C)CC)C(=O)O
• InChI: InChI=1S/C32H45N5O8/c1-4-19(3)27(31(43)34-23(5-2)32(44)45)37-30(42)25(17-20-11-7-6-8-12-20)36-29(41)24(13-9-10-16-33)35-28(40)22-18-21(38)14-15-26(22)39/h6-8,11-12,14-15,18-19,23-25,27,38-39H,4-5,9-10,13,16-17,33H2,1-3H3,(H,34,43)(H,35,40)(H,36,41)(H,37,42)(H,44,45)/t19-,23-,24-,25-,27-/m0/s1
• InChIKey: VPNWSWQSODGQDU-YLGVKUCZSA-N
• XLogP: 1.56
• TPSA: 220.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.74
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]butanoic acid?

The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]butanoic acid (CID 73356324) is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]butanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]butanoic acid?

The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]butanoic acid is CC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)[C@@H](C)CC)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]butanoic acid?

The InChIKey is VPNWSWQSODGQDU-YLGVKUCZSA-N. The full InChI is InChI=1S/C32H45N5O8/c1-4-19(3)27(31(43)34-23(5-2)32(44)45)37-30(42)25(17-20-11-7-6-8-12-20)36-29(41)24(13-9-10-16-33)35-28(40)22-18-21(38)14-15-26(22)39/h6-8,11-12,14-15,18-19,23-25,27,38-39H,4-5,9-10,13,16-17,33H2,1-3H3,(H,34,43)(H,35,40)(H,36,41)(H,37,42)(H,44,45)/t19-,23-,24-,25-,27-/m0/s1.

What are the key properties of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]butanoic acid?

(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]butanoic acid has a molecular weight of 627.74 g/mol, XLogP of 1.56, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]butanoic acid is sourced from PubChem (CID 73356324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).