(2S)-5-amino-2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid

C17H29N7O8S2 — CID 10128589

About (2S)-5-amino-2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid (PubChem CID 10128589) has the molecular formula C17H29N7O8S2 and a molecular weight of 523.59 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-amino-2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 10128589
• Molecular Formula: C17H29N7O8S2
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.15
• IUPAC Name: (2S)-5-amino-2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
• SMILES: NC(=O)CC[C@H](NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](N)CC(N)=O)C(=O)O
• InChI: InChI=1S/C17H29N7O8S2/c18-7(3-12(20)26)14(28)24-9(5-33)15(29)21-4-13(27)22-10(6-34)16(30)23-8(17(31)32)1-2-11(19)25/h7-10,33-34H,1-6,18H2,(H2,19,25)(H2,20,26)(H,21,29)(H,22,27)(H,23,30)(H,24,28)(H,31,32)/t7-,8-,9-,10-/m0/s1
• InChIKey: XVWDOHINXYEEGD-XKNYDFJKSA-N
• XLogP: -5.03
• TPSA: 265.90 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	-5.03
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-amino-2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid (CID 10128589) is (2S)-5-amino-2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-amino-2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-amino-2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid is NC(=O)CC[C@H](NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](N)CC(N)=O)C(=O)O.

What is the InChIKey of (2S)-5-amino-2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid?

The InChIKey is XVWDOHINXYEEGD-XKNYDFJKSA-N. The full InChI is InChI=1S/C17H29N7O8S2/c18-7(3-12(20)26)14(28)24-9(5-33)15(29)21-4-13(27)22-10(6-34)16(30)23-8(17(31)32)1-2-11(19)25/h7-10,33-34H,1-6,18H2,(H2,19,25)(H2,20,26)(H,21,29)(H,22,27)(H,23,30)(H,24,28)(H,31,32)/t7-,8-,9-,10-/m0/s1.

What are the key properties of (2S)-5-amino-2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid?

(2S)-5-amino-2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 523.59 g/mol, XLogP of -5.03, 16 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10128589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).