(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid

C27H42N6O9S — CID 71440914

About (2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid (PubChem CID 71440914) has the molecular formula C27H42N6O9S and a molecular weight of 626.73 g/mol. Its IUPAC name is (2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 71440914
• Molecular Formula: C27H42N6O9S
• Molecular Weight: 626.73 g/mol
• Exact Mass: 626.27
• IUPAC Name: (2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C27H42N6O9S/c1-14(2)9-18(30-23(37)17(28)13-43)25(39)32-20(12-34)26(40)31-19(10-16-7-5-4-6-8-16)24(38)29-11-21(36)33-22(15(3)35)27(41)42/h4-8,14-15,17-20,22,34-35,43H,9-13,28H2,1-3H3,(H,29,38)(H,30,37)(H,31,40)(H,32,39)(H,33,36)(H,41,42)/t15-,17+,18+,19+,20+,22+/m1/s1
• InChIKey: HUULCPQYRVDTPR-YAHLJGPOSA-N
• XLogP: -2.95
• TPSA: 249.28 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.73
LogP ≤ 5	-2.95
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,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of (2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid (CID 71440914) is (2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for (2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for (2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid is CC(C)C[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O.

What is the InChIKey of (2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid?

The InChIKey is HUULCPQYRVDTPR-YAHLJGPOSA-N. The full InChI is InChI=1S/C27H42N6O9S/c1-14(2)9-18(30-23(37)17(28)13-43)25(39)32-20(12-34)26(40)31-19(10-16-7-5-4-6-8-16)24(38)29-11-21(36)33-22(15(3)35)27(41)42/h4-8,14-15,17-20,22,34-35,43H,9-13,28H2,1-3H3,(H,29,38)(H,30,37)(H,31,40)(H,32,39)(H,33,36)(H,41,42)/t15-,17+,18+,19+,20+,22+/m1/s1.

What are the key properties of (2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid?

(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid has a molecular weight of 626.73 g/mol, XLogP of -2.95, 18 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 71440914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).