N-[2-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-[1-(4-fluorophenyl)ethylcarbamoylamino]-3-pyridin-3-ylpropanamide

C28H34FN9O4S — CID 142970546

About N-[2-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-[1-(4-fluorophenyl)ethylcarbamoylamino]-3-pyridin-3-ylpropanamide

N-[2-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-[1-(4-fluorophenyl)ethylcarbamoylamino]-3-pyridin-3-ylpropanamide (PubChem CID 142970546) has the molecular formula C28H34FN9O4S and a molecular weight of 611.70 g/mol. Its IUPAC name is N-[2-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-[1-(4-fluorophenyl)ethylcarbamoylamino]-3-pyridin-3-ylpropanamide.

Molecular Properties

• Compound Name: N-[2-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-[1-(4-fluorophenyl)ethylcarbamoylamino]-3-pyridin-3-ylpropanamide
• PubChem CID: 142970546
• Molecular Formula: C28H34FN9O4S
• Molecular Weight: 611.70 g/mol
• Exact Mass: 611.24
• IUPAC Name: N-[2-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-[1-(4-fluorophenyl)ethylcarbamoylamino]-3-pyridin-3-ylpropanamide
• SMILES: CC(NC(=O)NC(Cc1cccnc1)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)c1nccs1)c1ccc(F)cc1
• InChI: InChI=1S/C28H34FN9O4S/c1-17(19-6-8-20(29)9-7-19)36-28(42)38-22(14-18-4-2-10-32-15-18)25(41)35-16-23(39)37-21(5-3-11-34-27(30)31)24(40)26-33-12-13-43-26/h2,4,6-10,12-13,15,17,21-22H,3,5,11,14,16H2,1H3,(H,35,41)(H,37,39)(H4,30,31,34)(H2,36,38,42)
• InChIKey: YLBDGKHJWZBIOJ-UHFFFAOYSA-N
• XLogP: 1.19
• TPSA: 206.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.70
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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 N-[2-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-[1-(4-fluorophenyl)ethylcarbamoylamino]-3-pyridin-3-ylpropanamide?

The IUPAC name of N-[2-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-[1-(4-fluorophenyl)ethylcarbamoylamino]-3-pyridin-3-ylpropanamide (CID 142970546) is N-[2-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-[1-(4-fluorophenyl)ethylcarbamoylamino]-3-pyridin-3-ylpropanamide.

What is the SMILES notation for N-[2-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-[1-(4-fluorophenyl)ethylcarbamoylamino]-3-pyridin-3-ylpropanamide?

The canonical SMILES for N-[2-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-[1-(4-fluorophenyl)ethylcarbamoylamino]-3-pyridin-3-ylpropanamide is CC(NC(=O)NC(Cc1cccnc1)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)c1nccs1)c1ccc(F)cc1.

What is the InChIKey of N-[2-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-[1-(4-fluorophenyl)ethylcarbamoylamino]-3-pyridin-3-ylpropanamide?

The InChIKey is YLBDGKHJWZBIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN9O4S/c1-17(19-6-8-20(29)9-7-19)36-28(42)38-22(14-18-4-2-10-32-15-18)25(41)35-16-23(39)37-21(5-3-11-34-27(30)31)24(40)26-33-12-13-43-26/h2,4,6-10,12-13,15,17,21-22H,3,5,11,14,16H2,1H3,(H,35,41)(H,37,39)(H4,30,31,34)(H2,36,38,42).

What are the key properties of N-[2-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-[1-(4-fluorophenyl)ethylcarbamoylamino]-3-pyridin-3-ylpropanamide?

N-[2-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-[1-(4-fluorophenyl)ethylcarbamoylamino]-3-pyridin-3-ylpropanamide has a molecular weight of 611.70 g/mol, XLogP of 1.19, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-[1-(4-fluorophenyl)ethylcarbamoylamino]-3-pyridin-3-ylpropanamide is sourced from PubChem (CID 142970546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).