(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid

C29H50N8O9S — CID 175796744

About (2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid (PubChem CID 175796744) has the molecular formula C29H50N8O9S and a molecular weight of 686.83 g/mol. Its IUPAC name is (2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 175796744
• Molecular Formula: C29H50N8O9S
• Molecular Weight: 686.83 g/mol
• Exact Mass: 686.34
• IUPAC Name: (2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C29H50N8O9S/c1-15(2)9-18(36-28(44)21-7-6-8-37(21)24(40)11-30)26(42)32-13-22(38)34-19(10-16(3)4)27(43)33-17(5)25(41)31-12-23(39)35-20(14-47)29(45)46/h15-21,47H,6-14,30H2,1-5H3,(H,31,41)(H,32,42)(H,33,43)(H,34,38)(H,35,39)(H,36,44)(H,45,46)/t17-,18-,19-,20-,21-/m0/s1
• InChIKey: SCLXVRJCNAJSBZ-SXYSDOLCSA-N
• XLogP: -2.77
• TPSA: 258.23 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.83
LogP ≤ 5	-2.77
H-Bond Donors ≤ 5	9
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 (2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of (2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid (CID 175796744) is (2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CS)C(=O)O.

What is the InChIKey of (2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is SCLXVRJCNAJSBZ-SXYSDOLCSA-N. The full InChI is InChI=1S/C29H50N8O9S/c1-15(2)9-18(36-28(44)21-7-6-8-37(21)24(40)11-30)26(42)32-13-22(38)34-19(10-16(3)4)27(43)33-17(5)25(41)31-12-23(39)35-20(14-47)29(45)46/h15-21,47H,6-14,30H2,1-5H3,(H,31,41)(H,32,42)(H,33,43)(H,34,38)(H,35,39)(H,36,44)(H,45,46)/t17-,18-,19-,20-,21-/m0/s1.

What are the key properties of (2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid?

(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 686.83 g/mol, XLogP of -2.77, 19 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 175796744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).