4-acetamido-5-[[4-carboxy-1-[[1-[[1-[(4R)-4-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-1,1-dioxo-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C35H55N7O14S — CID 59042313

About 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[(4R)-4-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-1,1-dioxo-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

4-acetamido-5-[[4-carboxy-1-[[1-[[1-[(4R)-4-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-1,1-dioxo-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 59042313) has the molecular formula C35H55N7O14S and a molecular weight of 829.93 g/mol. Its IUPAC name is 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[(4R)-4-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-1,1-dioxo-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[(4R)-4-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-1,1-dioxo-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 59042313
• Molecular Formula: C35H55N7O14S
• Molecular Weight: 829.93 g/mol
• Exact Mass: 829.35
• IUPAC Name: 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[(4R)-4-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-1,1-dioxo-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1CS(=O)(=O)CN1C(=O)C(NC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(C)=O)C(C)C)C(C)C
• InChI: InChI=1S/C35H55N7O14S/c1-8-10-21(29(48)34(53)36-15-9-2)38-32(51)24-16-57(55,56)17-42(24)35(54)28(19(5)6)41-33(52)27(18(3)4)40-31(50)23(12-14-26(46)47)39-30(49)22(37-20(7)43)11-13-25(44)45/h9,18-19,21-24,27-28H,2,8,10-17H2,1,3-7H3,(H,36,53)(H,37,43)(H,38,51)(H,39,49)(H,40,50)(H,41,52)(H,44,45)(H,46,47)/t21?,22?,23?,24-,27?,28?/m0/s1
• InChIKey: AUQWMXNRCHSLJB-CYAAWZPZSA-N
• XLogP: -2.27
• TPSA: 320.72 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.93
LogP ≤ 5	-2.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[(4R)-4-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-1,1-dioxo-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[(4R)-4-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-1,1-dioxo-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 59042313) is 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[(4R)-4-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-1,1-dioxo-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[(4R)-4-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-1,1-dioxo-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[(4R)-4-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-1,1-dioxo-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1CS(=O)(=O)CN1C(=O)C(NC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(C)=O)C(C)C)C(C)C.

What is the InChIKey of 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[(4R)-4-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-1,1-dioxo-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is AUQWMXNRCHSLJB-CYAAWZPZSA-N. The full InChI is InChI=1S/C35H55N7O14S/c1-8-10-21(29(48)34(53)36-15-9-2)38-32(51)24-16-57(55,56)17-42(24)35(54)28(19(5)6)41-33(52)27(18(3)4)40-31(50)23(12-14-26(46)47)39-30(49)22(37-20(7)43)11-13-25(44)45/h9,18-19,21-24,27-28H,2,8,10-17H2,1,3-7H3,(H,36,53)(H,37,43)(H,38,51)(H,39,49)(H,40,50)(H,41,52)(H,44,45)(H,46,47)/t21?,22?,23?,24-,27?,28?/m0/s1.

What are the key properties of 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[(4R)-4-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-1,1-dioxo-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

4-acetamido-5-[[4-carboxy-1-[[1-[[1-[(4R)-4-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-1,1-dioxo-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 829.93 g/mol, XLogP of -2.27, 24 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[(4R)-4-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-1,1-dioxo-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 59042313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).