4-acetamido-5-[[3-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4,5-diphenyl-1-propan-2-ylpyrrol-2-yl]amino]-5-oxopentanoic acid;ethane

C35H48N8O6 — CID 143157213

About 4-acetamido-5-[[3-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4,5-diphenyl-1-propan-2-ylpyrrol-2-yl]amino]-5-oxopentanoic acid;ethane

4-acetamido-5-[[3-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4,5-diphenyl-1-propan-2-ylpyrrol-2-yl]amino]-5-oxopentanoic acid;ethane (PubChem CID 143157213) has the molecular formula C35H48N8O6 and a molecular weight of 676.82 g/mol. Its IUPAC name is 4-acetamido-5-[[3-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4,5-diphenyl-1-propan-2-ylpyrrol-2-yl]amino]-5-oxopentanoic acid;ethane.

Molecular Properties

• Compound Name: 4-acetamido-5-[[3-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4,5-diphenyl-1-propan-2-ylpyrrol-2-yl]amino]-5-oxopentanoic acid;ethane
• PubChem CID: 143157213
• Molecular Formula: C35H48N8O6
• Molecular Weight: 676.82 g/mol
• Exact Mass: 676.37
• IUPAC Name: 4-acetamido-5-[[3-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4,5-diphenyl-1-propan-2-ylpyrrol-2-yl]amino]-5-oxopentanoic acid;ethane
• SMILES: CC.CC(=O)NC(CCC(=O)O)C(=O)Nc1c(C(=O)NC(CCCN=C(N)N)C(N)=O)c(-c2ccccc2)c(-c2ccccc2)n1C(C)C
• InChI: InChI=1S/C33H42N8O6.C2H6/c1-19(2)41-28(22-13-8-5-9-14-22)26(21-11-6-4-7-12-21)27(32(47)39-23(29(34)45)15-10-18-37-33(35)36)30(41)40-31(46)24(38-20(3)42)16-17-25(43)44;1-2/h4-9,11-14,19,23-24H,10,15-18H2,1-3H3,(H2,34,45)(H,38,42)(H,39,47)(H,40,46)(H,43,44)(H4,35,36,37);1-2H3
• InChIKey: HOWNGQWOGARZRV-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 237.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.82
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-5-[[3-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4,5-diphenyl-1-propan-2-ylpyrrol-2-yl]amino]-5-oxopentanoic acid;ethane?

The IUPAC name of 4-acetamido-5-[[3-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4,5-diphenyl-1-propan-2-ylpyrrol-2-yl]amino]-5-oxopentanoic acid;ethane (CID 143157213) is 4-acetamido-5-[[3-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4,5-diphenyl-1-propan-2-ylpyrrol-2-yl]amino]-5-oxopentanoic acid;ethane.

What is the SMILES notation for 4-acetamido-5-[[3-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4,5-diphenyl-1-propan-2-ylpyrrol-2-yl]amino]-5-oxopentanoic acid;ethane?

The canonical SMILES for 4-acetamido-5-[[3-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4,5-diphenyl-1-propan-2-ylpyrrol-2-yl]amino]-5-oxopentanoic acid;ethane is CC.CC(=O)NC(CCC(=O)O)C(=O)Nc1c(C(=O)NC(CCCN=C(N)N)C(N)=O)c(-c2ccccc2)c(-c2ccccc2)n1C(C)C.

What is the InChIKey of 4-acetamido-5-[[3-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4,5-diphenyl-1-propan-2-ylpyrrol-2-yl]amino]-5-oxopentanoic acid;ethane?

The InChIKey is HOWNGQWOGARZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N8O6.C2H6/c1-19(2)41-28(22-13-8-5-9-14-22)26(21-11-6-4-7-12-21)27(32(47)39-23(29(34)45)15-10-18-37-33(35)36)30(41)40-31(46)24(38-20(3)42)16-17-25(43)44;1-2/h4-9,11-14,19,23-24H,10,15-18H2,1-3H3,(H2,34,45)(H,38,42)(H,39,47)(H,40,46)(H,43,44)(H4,35,36,37);1-2H3.

What are the key properties of 4-acetamido-5-[[3-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4,5-diphenyl-1-propan-2-ylpyrrol-2-yl]amino]-5-oxopentanoic acid;ethane?

4-acetamido-5-[[3-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4,5-diphenyl-1-propan-2-ylpyrrol-2-yl]amino]-5-oxopentanoic acid;ethane has a molecular weight of 676.82 g/mol, XLogP of 3.37, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetamido-5-[[3-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4,5-diphenyl-1-propan-2-ylpyrrol-2-yl]amino]-5-oxopentanoic acid;ethane is sourced from PubChem (CID 143157213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).