[4-[[2-[[2-[[4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butan-2-yloxy]-2-methyl-2-sulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate

C31H43N5O10S — CID 170596607

About [4-[[2-[[2-[[4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butan-2-yloxy]-2-methyl-2-sulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate

[4-[[2-[[2-[[4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butan-2-yloxy]-2-methyl-2-sulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate (PubChem CID 170596607) has the molecular formula C31H43N5O10S and a molecular weight of 677.78 g/mol. Its IUPAC name is [4-[[2-[[2-[[4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butan-2-yloxy]-2-methyl-2-sulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate.

Molecular Properties

• Compound Name: [4-[[2-[[2-[[4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butan-2-yloxy]-2-methyl-2-sulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate
• PubChem CID: 170596607
• Molecular Formula: C31H43N5O10S
• Molecular Weight: 677.78 g/mol
• Exact Mass: 677.27
• IUPAC Name: [4-[[2-[[2-[[4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butan-2-yloxy]-2-methyl-2-sulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate
• SMILES: CC(CCNC(=O)CCN1C(=O)C=CC1=O)OCCC(C)(S)C(=O)NC(C(=O)NCC(=O)Nc1ccc(COC(=O)O)cc1)C(C)C
• InChI: InChI=1S/C31H43N5O10S/c1-19(2)27(28(41)33-17-24(38)34-22-7-5-21(6-8-22)18-46-30(43)44)35-29(42)31(4,47)13-16-45-20(3)11-14-32-23(37)12-15-36-25(39)9-10-26(36)40/h5-10,19-20,27,47H,11-18H2,1-4H3,(H,32,37)(H,33,41)(H,34,38)(H,35,42)(H,43,44)
• InChIKey: NHBMJZCRXCAURP-UHFFFAOYSA-N
• XLogP: 1.38
• TPSA: 209.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.78
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[2-[[4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butan-2-yloxy]-2-methyl-2-sulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate?

The IUPAC name of [4-[[2-[[2-[[4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butan-2-yloxy]-2-methyl-2-sulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate (CID 170596607) is [4-[[2-[[2-[[4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butan-2-yloxy]-2-methyl-2-sulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate.

What is the SMILES notation for [4-[[2-[[2-[[4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butan-2-yloxy]-2-methyl-2-sulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate?

The canonical SMILES for [4-[[2-[[2-[[4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butan-2-yloxy]-2-methyl-2-sulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate is CC(CCNC(=O)CCN1C(=O)C=CC1=O)OCCC(C)(S)C(=O)NC(C(=O)NCC(=O)Nc1ccc(COC(=O)O)cc1)C(C)C.

What is the InChIKey of [4-[[2-[[2-[[4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butan-2-yloxy]-2-methyl-2-sulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate?

The InChIKey is NHBMJZCRXCAURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O10S/c1-19(2)27(28(41)33-17-24(38)34-22-7-5-21(6-8-22)18-46-30(43)44)35-29(42)31(4,47)13-16-45-20(3)11-14-32-23(37)12-15-36-25(39)9-10-26(36)40/h5-10,19-20,27,47H,11-18H2,1-4H3,(H,32,37)(H,33,41)(H,34,38)(H,35,42)(H,43,44).

What are the key properties of [4-[[2-[[2-[[4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butan-2-yloxy]-2-methyl-2-sulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate?

[4-[[2-[[2-[[4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butan-2-yloxy]-2-methyl-2-sulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate has a molecular weight of 677.78 g/mol, XLogP of 1.38, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[2-[[4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butan-2-yloxy]-2-methyl-2-sulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate is sourced from PubChem (CID 170596607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).