(2S,3S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylpentanoic acid

C23H43N7O7S — CID 45486311

About (2S,3S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylpentanoic acid (PubChem CID 45486311) has the molecular formula C23H43N7O7S and a molecular weight of 561.71 g/mol. Its IUPAC name is (2S,3S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylpentanoic acid
• PubChem CID: 45486311
• Molecular Formula: C23H43N7O7S
• Molecular Weight: 561.71 g/mol
• Exact Mass: 561.29
• IUPAC Name: (2S,3S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCSC)C(=O)O
• InChI: InChI=1S/C23H43N7O7S/c1-4-13(2)19(23(36)37)30-18(32)12-27-21(34)15(7-5-6-9-24)28-22(35)16(11-17(26)31)29-20(33)14(25)8-10-38-3/h13-16,19H,4-12,24-25H2,1-3H3,(H2,26,31)(H,27,34)(H,28,35)(H,29,33)(H,30,32)(H,36,37)/t13-,14-,15-,16-,19-/m0/s1
• InChIKey: UJTPTECJTGFDHH-GMHRPJKWSA-N
• XLogP: -2.23
• TPSA: 248.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.71
LogP ≤ 5	-2.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylpentanoic acid?

The IUPAC name of (2S,3S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylpentanoic acid (CID 45486311) is (2S,3S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for (2S,3S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylpentanoic acid?

The canonical SMILES for (2S,3S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCSC)C(=O)O.

What is the InChIKey of (2S,3S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylpentanoic acid?

The InChIKey is UJTPTECJTGFDHH-GMHRPJKWSA-N. The full InChI is InChI=1S/C23H43N7O7S/c1-4-13(2)19(23(36)37)30-18(32)12-27-21(34)15(7-5-6-9-24)28-22(35)16(11-17(26)31)29-20(33)14(25)8-10-38-3/h13-16,19H,4-12,24-25H2,1-3H3,(H2,26,31)(H,27,34)(H,28,35)(H,29,33)(H,30,32)(H,36,37)/t13-,14-,15-,16-,19-/m0/s1.

What are the key properties of (2S,3S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylpentanoic acid?

(2S,3S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylpentanoic acid has a molecular weight of 561.71 g/mol, XLogP of -2.23, 20 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 45486311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).