(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid

C31H54N10O11S2 — CID 10147586

About (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 10147586) has the molecular formula C31H54N10O11S2 and a molecular weight of 806.97 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 10147586
• Molecular Formula: C31H54N10O11S2
• Molecular Weight: 806.97 g/mol
• Exact Mass: 806.34
• IUPAC Name: (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)CS)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)O)C(C)C
• InChI: InChI=1S/C31H54N10O11S2/c1-14(2)7-19(39-28(48)18(32)12-53)29(49)36-10-23(44)38-16(5)26(46)34-8-21(42)33-9-22(43)37-17(6)27(47)35-11-24(45)41-25(15(3)4)30(50)40-20(13-54)31(51)52/h14-20,25,53-54H,7-13,32H2,1-6H3,(H,33,42)(H,34,46)(H,35,47)(H,36,49)(H,37,43)(H,38,44)(H,39,48)(H,40,50)(H,41,45)(H,51,52)/t16-,17-,18-,19-,20-,25-/m0/s1
• InChIKey: IESCTLQSKFNGPG-BPBFDTGDSA-N
• XLogP: -5.11
• TPSA: 325.22 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.97
LogP ≤ 5	-5.11
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid (CID 10147586) is (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid is CC(C)C[C@H](NC(=O)[C@@H](N)CS)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)O)C(C)C.

What is the InChIKey of (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is IESCTLQSKFNGPG-BPBFDTGDSA-N. The full InChI is InChI=1S/C31H54N10O11S2/c1-14(2)7-19(39-28(48)18(32)12-53)29(49)36-10-23(44)38-16(5)26(46)34-8-21(42)33-9-22(43)37-17(6)27(47)35-11-24(45)41-25(15(3)4)30(50)40-20(13-54)31(51)52/h14-20,25,53-54H,7-13,32H2,1-6H3,(H,33,42)(H,34,46)(H,35,47)(H,36,49)(H,37,43)(H,38,44)(H,39,48)(H,40,50)(H,41,45)(H,51,52)/t16-,17-,18-,19-,20-,25-/m0/s1.

What are the key properties of (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid?

(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 806.97 g/mol, XLogP of -5.11, 24 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 10147586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).