(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid

C25H45N7O9S — CID 175940153

About (2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid (PubChem CID 175940153) has the molecular formula C25H45N7O9S and a molecular weight of 619.74 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
• PubChem CID: 175940153
• Molecular Formula: C25H45N7O9S
• Molecular Weight: 619.74 g/mol
• Exact Mass: 619.30
• IUPAC Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
• SMILES: CSCC[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C
• InChI: InChI=1S/C25H45N7O9S/c1-13(2)20(32-21(36)14(27)9-11-42-3)24(39)30-15(6-4-5-10-26)22(37)29-16(7-8-18(28)33)23(38)31-17(25(40)41)12-19(34)35/h13-17,20H,4-12,26-27H2,1-3H3,(H2,28,33)(H,29,37)(H,30,39)(H,31,38)(H,32,36)(H,34,35)(H,40,41)/t14-,15-,16-,17-,20-/m0/s1
• InChIKey: VEEYPUFFMYHEOR-LLYLOPHFSA-N
• XLogP: -2.38
• TPSA: 286.13 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.74
LogP ≤ 5	-2.38
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid (CID 175940153) is (2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid.

What is the SMILES notation for (2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid?

The canonical SMILES for (2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid is CSCC[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid?

The InChIKey is VEEYPUFFMYHEOR-LLYLOPHFSA-N. The full InChI is InChI=1S/C25H45N7O9S/c1-13(2)20(32-21(36)14(27)9-11-42-3)24(39)30-15(6-4-5-10-26)22(37)29-16(7-8-18(28)33)23(38)31-17(25(40)41)12-19(34)35/h13-17,20H,4-12,26-27H2,1-3H3,(H2,28,33)(H,29,37)(H,30,39)(H,31,38)(H,32,36)(H,34,35)(H,40,41)/t14-,15-,16-,17-,20-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid?

(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid has a molecular weight of 619.74 g/mol, XLogP of -2.38, 22 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid is sourced from PubChem (CID 175940153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).