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

C28H44N6O9 — CID 73348716

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

(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]butanoic acid (PubChem CID 73348716) has the molecular formula C28H44N6O9 and a molecular weight of 608.69 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]butanoic acid
• PubChem CID: 73348716
• Molecular Formula: C28H44N6O9
• Molecular Weight: 608.69 g/mol
• Exact Mass: 608.32
• IUPAC Name: (2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]butanoic acid
• SMILES: CC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)[C@@H](C)CC)C(=O)O
• InChI: InChI=1S/C28H44N6O9/c1-4-15(3)23(27(41)31-18(5-2)28(42)43)34-26(40)20(10-12-22(30)37)33-25(39)19(8-6-7-13-29)32-24(38)17-14-16(35)9-11-21(17)36/h9,11,14-15,18-20,23,35-36H,4-8,10,12-13,29H2,1-3H3,(H2,30,37)(H,31,41)(H,32,38)(H,33,39)(H,34,40)(H,42,43)/t15-,18-,19-,20-,23-/m0/s1
• InChIKey: WNTQOLPVRCSYAR-GJLLLRFJSA-N
• XLogP: -0.41
• TPSA: 263.27 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.69
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]butanoic acid (CID 73348716) is (2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]butanoic acid.

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

The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]butanoic acid is CC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)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)-5-amino-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]butanoic acid?

The InChIKey is WNTQOLPVRCSYAR-GJLLLRFJSA-N. The full InChI is InChI=1S/C28H44N6O9/c1-4-15(3)23(27(41)31-18(5-2)28(42)43)34-26(40)20(10-12-22(30)37)33-25(39)19(8-6-7-13-29)32-24(38)17-14-16(35)9-11-21(17)36/h9,11,14-15,18-20,23,35-36H,4-8,10,12-13,29H2,1-3H3,(H2,30,37)(H,31,41)(H,32,38)(H,33,39)(H,34,40)(H,42,43)/t15-,18-,19-,20-,23-/m0/s1.

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

(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]butanoic acid has a molecular weight of 608.69 g/mol, XLogP of -0.41, 19 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]butanoic acid is sourced from PubChem (CID 73348716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).