(2S)-5-[[(2S)-2-amino-3-[[(2S)-1-[(1-carboxy-2-sulfanylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-oxo-2-[[4-(pyrazin-2-ylmethylamino)benzoyl]amino]pentanoic acid

C26H34N8O9S — CID 163863307

About (2S)-5-[[(2S)-2-amino-3-[[(2S)-1-[(1-carboxy-2-sulfanylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-oxo-2-[[4-(pyrazin-2-ylmethylamino)benzoyl]amino]pentanoic acid

(2S)-5-[[(2S)-2-amino-3-[[(2S)-1-[(1-carboxy-2-sulfanylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-oxo-2-[[4-(pyrazin-2-ylmethylamino)benzoyl]amino]pentanoic acid (PubChem CID 163863307) has the molecular formula C26H34N8O9S and a molecular weight of 634.67 g/mol. Its IUPAC name is (2S)-5-[[(2S)-2-amino-3-[[(2S)-1-[(1-carboxy-2-sulfanylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-oxo-2-[[4-(pyrazin-2-ylmethylamino)benzoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[[(2S)-2-amino-3-[[(2S)-1-[(1-carboxy-2-sulfanylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-oxo-2-[[4-(pyrazin-2-ylmethylamino)benzoyl]amino]pentanoic acid
• PubChem CID: 163863307
• Molecular Formula: C26H34N8O9S
• Molecular Weight: 634.67 g/mol
• Exact Mass: 634.22
• IUPAC Name: (2S)-5-[[(2S)-2-amino-3-[[(2S)-1-[(1-carboxy-2-sulfanylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-oxo-2-[[4-(pyrazin-2-ylmethylamino)benzoyl]amino]pentanoic acid
• SMILES: N[C@@H](CNC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnccn2)cc1)C(=O)O)C(=O)N[C@@H](CO)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C26H34N8O9S/c27-17(23(38)33-19(12-35)24(39)34-20(13-44)26(42)43)11-31-21(36)6-5-18(25(40)41)32-22(37)14-1-3-15(4-2-14)30-10-16-9-28-7-8-29-16/h1-4,7-9,17-20,30,35,44H,5-6,10-13,27H2,(H,31,36)(H,32,37)(H,33,38)(H,34,39)(H,40,41)(H,42,43)/t17-,18-,19-,20?/m0/s1
• InChIKey: PELBHRAXOUMFJV-TWQWKPIESA-N
• XLogP: -2.53
• TPSA: 275.06 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	634.67
LogP ≤ 5	-2.53
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(2S)-2-amino-3-[[(2S)-1-[(1-carboxy-2-sulfanylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-oxo-2-[[4-(pyrazin-2-ylmethylamino)benzoyl]amino]pentanoic acid?

The IUPAC name of (2S)-5-[[(2S)-2-amino-3-[[(2S)-1-[(1-carboxy-2-sulfanylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-oxo-2-[[4-(pyrazin-2-ylmethylamino)benzoyl]amino]pentanoic acid (CID 163863307) is (2S)-5-[[(2S)-2-amino-3-[[(2S)-1-[(1-carboxy-2-sulfanylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-oxo-2-[[4-(pyrazin-2-ylmethylamino)benzoyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-5-[[(2S)-2-amino-3-[[(2S)-1-[(1-carboxy-2-sulfanylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-oxo-2-[[4-(pyrazin-2-ylmethylamino)benzoyl]amino]pentanoic acid?

The canonical SMILES for (2S)-5-[[(2S)-2-amino-3-[[(2S)-1-[(1-carboxy-2-sulfanylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-oxo-2-[[4-(pyrazin-2-ylmethylamino)benzoyl]amino]pentanoic acid is N[C@@H](CNC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnccn2)cc1)C(=O)O)C(=O)N[C@@H](CO)C(=O)NC(CS)C(=O)O.

What is the InChIKey of (2S)-5-[[(2S)-2-amino-3-[[(2S)-1-[(1-carboxy-2-sulfanylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-oxo-2-[[4-(pyrazin-2-ylmethylamino)benzoyl]amino]pentanoic acid?

The InChIKey is PELBHRAXOUMFJV-TWQWKPIESA-N. The full InChI is InChI=1S/C26H34N8O9S/c27-17(23(38)33-19(12-35)24(39)34-20(13-44)26(42)43)11-31-21(36)6-5-18(25(40)41)32-22(37)14-1-3-15(4-2-14)30-10-16-9-28-7-8-29-16/h1-4,7-9,17-20,30,35,44H,5-6,10-13,27H2,(H,31,36)(H,32,37)(H,33,38)(H,34,39)(H,40,41)(H,42,43)/t17-,18-,19-,20?/m0/s1.

What are the key properties of (2S)-5-[[(2S)-2-amino-3-[[(2S)-1-[(1-carboxy-2-sulfanylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-oxo-2-[[4-(pyrazin-2-ylmethylamino)benzoyl]amino]pentanoic acid?

(2S)-5-[[(2S)-2-amino-3-[[(2S)-1-[(1-carboxy-2-sulfanylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-oxo-2-[[4-(pyrazin-2-ylmethylamino)benzoyl]amino]pentanoic acid has a molecular weight of 634.67 g/mol, XLogP of -2.53, 18 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[(2S)-2-amino-3-[[(2S)-1-[(1-carboxy-2-sulfanylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-oxo-2-[[4-(pyrazin-2-ylmethylamino)benzoyl]amino]pentanoic acid is sourced from PubChem (CID 163863307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).