(4S,6S)-4-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]butanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanoyl]amino]-6-methyl-5,7-dioxoheptanoic acid

C31H45N5O17S — CID 3011852

About (4S,6S)-4-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]butanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanoyl]amino]-6-methyl-5,7-dioxoheptanoic acid

(4S,6S)-4-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]butanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanoyl]amino]-6-methyl-5,7-dioxoheptanoic acid (PubChem CID 3011852) has the molecular formula C31H45N5O17S and a molecular weight of 791.79 g/mol. Its IUPAC name is (4S,6S)-4-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]butanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanoyl]amino]-6-methyl-5,7-dioxoheptanoic acid.

Molecular Properties

• Compound Name: (4S,6S)-4-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]butanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanoyl]amino]-6-methyl-5,7-dioxoheptanoic acid
• PubChem CID: 3011852
• Molecular Formula: C31H45N5O17S
• Molecular Weight: 791.79 g/mol
• Exact Mass: 791.25
• IUPAC Name: (4S,6S)-4-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]butanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanoyl]amino]-6-methyl-5,7-dioxoheptanoic acid
• SMILES: CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)C(C)C=O
• InChI: InChI=1S/C31H45N5O17S/c1-15(14-37)27(49)16(3-7-22(39)40)33-28(50)17(4-8-23(41)42)34-30(52)19(11-12-54-2)36-29(51)18(5-9-24(43)44)35-31(53)20(13-26(47)48)32-21(38)6-10-25(45)46/h14-20H,3-13H2,1-2H3,(H,32,38)(H,33,50)(H,34,52)(H,35,53)(H,36,51)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)/t15?,16-,17-,18-,19-,20-/m0/s1
• InChIKey: LROCGJDCVWVJRN-BJJJHMPVSA-N
• XLogP: -2.50
• TPSA: 366.14 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.79
LogP ≤ 5	-2.50
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]butanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanoyl]amino]-6-methyl-5,7-dioxoheptanoic acid?

The IUPAC name of (4S,6S)-4-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]butanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanoyl]amino]-6-methyl-5,7-dioxoheptanoic acid (CID 3011852) is (4S,6S)-4-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]butanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanoyl]amino]-6-methyl-5,7-dioxoheptanoic acid.

What is the SMILES notation for (4S,6S)-4-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]butanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanoyl]amino]-6-methyl-5,7-dioxoheptanoic acid?

The canonical SMILES for (4S,6S)-4-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]butanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanoyl]amino]-6-methyl-5,7-dioxoheptanoic acid is CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)C(C)C=O.

What is the InChIKey of (4S,6S)-4-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]butanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanoyl]amino]-6-methyl-5,7-dioxoheptanoic acid?

The InChIKey is LROCGJDCVWVJRN-BJJJHMPVSA-N. The full InChI is InChI=1S/C31H45N5O17S/c1-15(14-37)27(49)16(3-7-22(39)40)33-28(50)17(4-8-23(41)42)34-30(52)19(11-12-54-2)36-29(51)18(5-9-24(43)44)35-31(53)20(13-26(47)48)32-21(38)6-10-25(45)46/h14-20H,3-13H2,1-2H3,(H,32,38)(H,33,50)(H,34,52)(H,35,53)(H,36,51)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)/t15?,16-,17-,18-,19-,20-/m0/s1.

What are the key properties of (4S,6S)-4-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]butanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanoyl]amino]-6-methyl-5,7-dioxoheptanoic acid?

(4S,6S)-4-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]butanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanoyl]amino]-6-methyl-5,7-dioxoheptanoic acid has a molecular weight of 791.79 g/mol, XLogP of -2.50, 29 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6S)-4-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]butanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanoyl]amino]-6-methyl-5,7-dioxoheptanoic acid is sourced from PubChem (CID 3011852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).