acetic acid;5-(diaminomethylideneamino)-2-[[2-[[3-(4-hydroxycyclohexyl)-2-(methanesulfonamido)propanoyl]amino]acetyl]amino]-N-(4-nitrophenyl)pentanamide

C26H42N8O10S — CID 91977079

About acetic acid;5-(diaminomethylideneamino)-2-[[2-[[3-(4-hydroxycyclohexyl)-2-(methanesulfonamido)propanoyl]amino]acetyl]amino]-N-(4-nitrophenyl)pentanamide

acetic acid;5-(diaminomethylideneamino)-2-[[2-[[3-(4-hydroxycyclohexyl)-2-(methanesulfonamido)propanoyl]amino]acetyl]amino]-N-(4-nitrophenyl)pentanamide (PubChem CID 91977079) has the molecular formula C26H42N8O10S and a molecular weight of 658.74 g/mol. Its IUPAC name is acetic acid;5-(diaminomethylideneamino)-2-[[2-[[3-(4-hydroxycyclohexyl)-2-(methanesulfonamido)propanoyl]amino]acetyl]amino]-N-(4-nitrophenyl)pentanamide.

Molecular Properties

• Compound Name: acetic acid;5-(diaminomethylideneamino)-2-[[2-[[3-(4-hydroxycyclohexyl)-2-(methanesulfonamido)propanoyl]amino]acetyl]amino]-N-(4-nitrophenyl)pentanamide
• PubChem CID: 91977079
• Molecular Formula: C26H42N8O10S
• Molecular Weight: 658.74 g/mol
• Exact Mass: 658.27
• IUPAC Name: acetic acid;5-(diaminomethylideneamino)-2-[[2-[[3-(4-hydroxycyclohexyl)-2-(methanesulfonamido)propanoyl]amino]acetyl]amino]-N-(4-nitrophenyl)pentanamide
• SMILES: CC(=O)O.CS(=O)(=O)NC(CC1CCC(O)CC1)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C24H38N8O8S.C2H4O2/c1-41(39,40)31-20(13-15-4-10-18(33)11-5-15)22(35)28-14-21(34)30-19(3-2-12-27-24(25)26)23(36)29-16-6-8-17(9-7-16)32(37)38;1-2(3)4/h6-9,15,18-20,31,33H,2-5,10-14H2,1H3,(H,28,35)(H,29,36)(H,30,34)(H4,25,26,27);1H3,(H,3,4)
• InChIKey: YRHVTNFFGLSGHS-UHFFFAOYSA-N
• XLogP: -0.86
• TPSA: 298.54 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.74
LogP ≤ 5	-0.86
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;5-(diaminomethylideneamino)-2-[[2-[[3-(4-hydroxycyclohexyl)-2-(methanesulfonamido)propanoyl]amino]acetyl]amino]-N-(4-nitrophenyl)pentanamide?

The IUPAC name of acetic acid;5-(diaminomethylideneamino)-2-[[2-[[3-(4-hydroxycyclohexyl)-2-(methanesulfonamido)propanoyl]amino]acetyl]amino]-N-(4-nitrophenyl)pentanamide (CID 91977079) is acetic acid;5-(diaminomethylideneamino)-2-[[2-[[3-(4-hydroxycyclohexyl)-2-(methanesulfonamido)propanoyl]amino]acetyl]amino]-N-(4-nitrophenyl)pentanamide.

What is the SMILES notation for acetic acid;5-(diaminomethylideneamino)-2-[[2-[[3-(4-hydroxycyclohexyl)-2-(methanesulfonamido)propanoyl]amino]acetyl]amino]-N-(4-nitrophenyl)pentanamide?

The canonical SMILES for acetic acid;5-(diaminomethylideneamino)-2-[[2-[[3-(4-hydroxycyclohexyl)-2-(methanesulfonamido)propanoyl]amino]acetyl]amino]-N-(4-nitrophenyl)pentanamide is CC(=O)O.CS(=O)(=O)NC(CC1CCC(O)CC1)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of acetic acid;5-(diaminomethylideneamino)-2-[[2-[[3-(4-hydroxycyclohexyl)-2-(methanesulfonamido)propanoyl]amino]acetyl]amino]-N-(4-nitrophenyl)pentanamide?

The InChIKey is YRHVTNFFGLSGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N8O8S.C2H4O2/c1-41(39,40)31-20(13-15-4-10-18(33)11-5-15)22(35)28-14-21(34)30-19(3-2-12-27-24(25)26)23(36)29-16-6-8-17(9-7-16)32(37)38;1-2(3)4/h6-9,15,18-20,31,33H,2-5,10-14H2,1H3,(H,28,35)(H,29,36)(H,30,34)(H4,25,26,27);1H3,(H,3,4).

What are the key properties of acetic acid;5-(diaminomethylideneamino)-2-[[2-[[3-(4-hydroxycyclohexyl)-2-(methanesulfonamido)propanoyl]amino]acetyl]amino]-N-(4-nitrophenyl)pentanamide?

acetic acid;5-(diaminomethylideneamino)-2-[[2-[[3-(4-hydroxycyclohexyl)-2-(methanesulfonamido)propanoyl]amino]acetyl]amino]-N-(4-nitrophenyl)pentanamide has a molecular weight of 658.74 g/mol, XLogP of -0.86, 15 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;5-(diaminomethylideneamino)-2-[[2-[[3-(4-hydroxycyclohexyl)-2-(methanesulfonamido)propanoyl]amino]acetyl]amino]-N-(4-nitrophenyl)pentanamide is sourced from PubChem (CID 91977079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).