(3S)-4-[[(2S)-4-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-oxobutanoic acid

C30H39N11O9S — CID 139516267

About (3S)-4-[[(2S)-4-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-4-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-oxobutanoic acid (PubChem CID 139516267) has the molecular formula C30H39N11O9S and a molecular weight of 729.78 g/mol. Its IUPAC name is (3S)-4-[[(2S)-4-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-4-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 139516267
• Molecular Formula: C30H39N11O9S
• Molecular Weight: 729.78 g/mol
• Exact Mass: 729.27
• IUPAC Name: (3S)-4-[[(2S)-4-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-oxobutanoic acid
• SMILES: C[C@H](CCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CS)C(=O)O)NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1
• InChI: InChI=1S/C30H39N11O9S/c1-14(2-7-21(42)37-19(10-22(43)44)27(47)38-18(8-9-31)26(46)39-20(13-51)29(49)50)35-25(45)15-3-5-16(6-4-15)33-11-17-12-34-24-23(36-17)28(48)41-30(32)40-24/h3-6,12,14,18-20,33,51H,2,7-11,13,31H2,1H3,(H,35,45)(H,37,42)(H,38,47)(H,39,46)(H,43,44)(H,49,50)(H3,32,34,40,41,48)/t14-,18+,19+,20+/m1/s1
• InChIKey: OPWZIXJAZDWVTB-DPZWOIPNSA-N
• XLogP: -1.90
• TPSA: 326.60 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	729.78
LogP ≤ 5	-1.90
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-4-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-4-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-oxobutanoic acid (CID 139516267) is (3S)-4-[[(2S)-4-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-4-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-4-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-oxobutanoic acid is C[C@H](CCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CS)C(=O)O)NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1.

What is the InChIKey of (3S)-4-[[(2S)-4-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-oxobutanoic acid?

The InChIKey is OPWZIXJAZDWVTB-DPZWOIPNSA-N. The full InChI is InChI=1S/C30H39N11O9S/c1-14(2-7-21(42)37-19(10-22(43)44)27(47)38-18(8-9-31)26(46)39-20(13-51)29(49)50)35-25(45)15-3-5-16(6-4-15)33-11-17-12-34-24-23(36-17)28(48)41-30(32)40-24/h3-6,12,14,18-20,33,51H,2,7-11,13,31H2,1H3,(H,35,45)(H,37,42)(H,38,47)(H,39,46)(H,43,44)(H,49,50)(H3,32,34,40,41,48)/t14-,18+,19+,20+/m1/s1.

What are the key properties of (3S)-4-[[(2S)-4-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-oxobutanoic acid?

(3S)-4-[[(2S)-4-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 729.78 g/mol, XLogP of -1.90, 19 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-4-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 139516267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).