(2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]pentanedioic acid

C30H39N5O13S2 — CID 101017269

About (2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]pentanedioic acid

(2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]pentanedioic acid (PubChem CID 101017269) has the molecular formula C30H39N5O13S2 and a molecular weight of 741.80 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]pentanedioic acid
• PubChem CID: 101017269
• Molecular Formula: C30H39N5O13S2
• Molecular Weight: 741.80 g/mol
• Exact Mass: 741.20
• IUPAC Name: (2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]pentanedioic acid
• SMILES: CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cccc12
• InChI: InChI=1S/C30H39N5O13S2/c1-35(2)22-7-3-6-17-16(22)5-4-8-23(17)50(47,48)34-19(10-13-25(38)39)28(43)33-21(15-49)29(44)31-18(9-12-24(36)37)27(42)32-20(30(45)46)11-14-26(40)41/h3-8,18-21,34,49H,9-15H2,1-2H3,(H,31,44)(H,32,42)(H,33,43)(H,36,37)(H,38,39)(H,40,41)(H,45,46)/t18-,19-,20-,21-/m0/s1
• InChIKey: QICNGZULQCJNRN-TUFLPTIASA-N
• XLogP: -0.38
• TPSA: 285.91 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	741.80
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]pentanedioic acid (CID 101017269) is (2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]pentanedioic acid is CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cccc12.

What is the InChIKey of (2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]pentanedioic acid?

The InChIKey is QICNGZULQCJNRN-TUFLPTIASA-N. The full InChI is InChI=1S/C30H39N5O13S2/c1-35(2)22-7-3-6-17-16(22)5-4-8-23(17)50(47,48)34-19(10-13-25(38)39)28(43)33-21(15-49)29(44)31-18(9-12-24(36)37)27(42)32-20(30(45)46)11-14-26(40)41/h3-8,18-21,34,49H,9-15H2,1-2H3,(H,31,44)(H,32,42)(H,33,43)(H,36,37)(H,38,39)(H,40,41)(H,45,46)/t18-,19-,20-,21-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]pentanedioic acid?

(2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]pentanedioic acid has a molecular weight of 741.80 g/mol, XLogP of -0.38, 21 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]pentanedioic acid is sourced from PubChem (CID 101017269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).