[4-[[(2S)-2-[[(2S)-4-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methyl-2-sulfanylpropanoate

C28H37N7O9S — CID 138512709

About [4-[[(2S)-2-[[(2S)-4-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methyl-2-sulfanylpropanoate

[4-[[(2S)-2-[[(2S)-4-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methyl-2-sulfanylpropanoate (PubChem CID 138512709) has the molecular formula C28H37N7O9S and a molecular weight of 647.71 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-4-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methyl-2-sulfanylpropanoate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-4-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methyl-2-sulfanylpropanoate
• PubChem CID: 138512709
• Molecular Formula: C28H37N7O9S
• Molecular Weight: 647.71 g/mol
• Exact Mass: 647.24
• IUPAC Name: [4-[[(2S)-2-[[(2S)-4-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methyl-2-sulfanylpropanoate
• SMILES: CC(C)(S)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CCN2C(=O)C=CC2=O)cc1
• InChI: InChI=1S/C28H37N7O9S/c1-28(2,45)26(42)44-15-16-5-7-17(8-6-16)32-24(40)18(4-3-12-31-27(30)43)34-25(41)19(14-20(29)36)33-21(37)11-13-35-22(38)9-10-23(35)39/h5-10,18-19,45H,3-4,11-15H2,1-2H3,(H2,29,36)(H,32,40)(H,33,37)(H,34,41)(H3,30,31,43)/t18-,19-/m0/s1
• InChIKey: JJPABEAUNQTFRX-OALUTQOASA-N
• XLogP: -1.01
• TPSA: 249.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.71
LogP ≤ 5	-1.01
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-4-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methyl-2-sulfanylpropanoate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-4-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methyl-2-sulfanylpropanoate (CID 138512709) is [4-[[(2S)-2-[[(2S)-4-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methyl-2-sulfanylpropanoate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-4-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methyl-2-sulfanylpropanoate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-4-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methyl-2-sulfanylpropanoate is CC(C)(S)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CCN2C(=O)C=CC2=O)cc1.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-4-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methyl-2-sulfanylpropanoate?

The InChIKey is JJPABEAUNQTFRX-OALUTQOASA-N. The full InChI is InChI=1S/C28H37N7O9S/c1-28(2,45)26(42)44-15-16-5-7-17(8-6-16)32-24(40)18(4-3-12-31-27(30)43)34-25(41)19(14-20(29)36)33-21(37)11-13-35-22(38)9-10-23(35)39/h5-10,18-19,45H,3-4,11-15H2,1-2H3,(H2,29,36)(H,32,40)(H,33,37)(H,34,41)(H3,30,31,43)/t18-,19-/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-4-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methyl-2-sulfanylpropanoate?

[4-[[(2S)-2-[[(2S)-4-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methyl-2-sulfanylpropanoate has a molecular weight of 647.71 g/mol, XLogP of -1.01, 17 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-4-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methyl-2-sulfanylpropanoate is sourced from PubChem (CID 138512709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).