ethyl 2-[[1-[[(Z)-amino-[(3Z)-3-(aminomethylidene)-5-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-6-oxo-2-pyridinylidene]methoxy]methyl]cyclopropyl]sulfanylamino]acetate

C24H30ClN5O5S — CID 170101777

About ethyl 2-[[1-[[(Z)-amino-[(3Z)-3-(aminomethylidene)-5-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-6-oxo-2-pyridinylidene]methoxy]methyl]cyclopropyl]sulfanylamino]acetate

ethyl 2-[[1-[[(Z)-amino-[(3Z)-3-(aminomethylidene)-5-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-6-oxo-2-pyridinylidene]methoxy]methyl]cyclopropyl]sulfanylamino]acetate (PubChem CID 170101777) has the molecular formula C24H30ClN5O5S and a molecular weight of 536.05 g/mol. Its IUPAC name is ethyl 2-[[1-[[(Z)-amino-[(3Z)-3-(aminomethylidene)-5-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-6-oxo-2-pyridinylidene]methoxy]methyl]cyclopropyl]sulfanylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[1-[[(Z)-amino-[(3Z)-3-(aminomethylidene)-5-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-6-oxo-2-pyridinylidene]methoxy]methyl]cyclopropyl]sulfanylamino]acetate
• PubChem CID: 170101777
• Molecular Formula: C24H30ClN5O5S
• Molecular Weight: 536.05 g/mol
• Exact Mass: 535.17
• IUPAC Name: ethyl 2-[[1-[[(Z)-amino-[(3Z)-3-(aminomethylidene)-5-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-6-oxo-2-pyridinylidene]methoxy]methyl]cyclopropyl]sulfanylamino]acetate
• SMILES: CCOC(=O)CNSC1(CO/C(N)=c2/c(=C\N)cc(C(=O)NCc3ccc(Cl)cc3)c(=O)n2C)CC1
• InChI: InChI=1S/C24H30ClN5O5S/c1-3-34-19(31)13-29-36-24(8-9-24)14-35-21(27)20-16(11-26)10-18(23(33)30(20)2)22(32)28-12-15-4-6-17(25)7-5-15/h4-7,10-11,29H,3,8-9,12-14,26-27H2,1-2H3,(H,28,32)/b16-11-,21-20-
• InChIKey: AGAARHMKZCZXJY-HBDKKIGRSA-N
• XLogP: 0.04
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.05
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[[(Z)-amino-[(3Z)-3-(aminomethylidene)-5-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-6-oxo-2-pyridinylidene]methoxy]methyl]cyclopropyl]sulfanylamino]acetate?

The IUPAC name of ethyl 2-[[1-[[(Z)-amino-[(3Z)-3-(aminomethylidene)-5-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-6-oxo-2-pyridinylidene]methoxy]methyl]cyclopropyl]sulfanylamino]acetate (CID 170101777) is ethyl 2-[[1-[[(Z)-amino-[(3Z)-3-(aminomethylidene)-5-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-6-oxo-2-pyridinylidene]methoxy]methyl]cyclopropyl]sulfanylamino]acetate.

What is the SMILES notation for ethyl 2-[[1-[[(Z)-amino-[(3Z)-3-(aminomethylidene)-5-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-6-oxo-2-pyridinylidene]methoxy]methyl]cyclopropyl]sulfanylamino]acetate?

The canonical SMILES for ethyl 2-[[1-[[(Z)-amino-[(3Z)-3-(aminomethylidene)-5-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-6-oxo-2-pyridinylidene]methoxy]methyl]cyclopropyl]sulfanylamino]acetate is CCOC(=O)CNSC1(CO/C(N)=c2/c(=C\N)cc(C(=O)NCc3ccc(Cl)cc3)c(=O)n2C)CC1.

What is the InChIKey of ethyl 2-[[1-[[(Z)-amino-[(3Z)-3-(aminomethylidene)-5-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-6-oxo-2-pyridinylidene]methoxy]methyl]cyclopropyl]sulfanylamino]acetate?

The InChIKey is AGAARHMKZCZXJY-HBDKKIGRSA-N. The full InChI is InChI=1S/C24H30ClN5O5S/c1-3-34-19(31)13-29-36-24(8-9-24)14-35-21(27)20-16(11-26)10-18(23(33)30(20)2)22(32)28-12-15-4-6-17(25)7-5-15/h4-7,10-11,29H,3,8-9,12-14,26-27H2,1-2H3,(H,28,32)/b16-11-,21-20-.

What are the key properties of ethyl 2-[[1-[[(Z)-amino-[(3Z)-3-(aminomethylidene)-5-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-6-oxo-2-pyridinylidene]methoxy]methyl]cyclopropyl]sulfanylamino]acetate?

ethyl 2-[[1-[[(Z)-amino-[(3Z)-3-(aminomethylidene)-5-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-6-oxo-2-pyridinylidene]methoxy]methyl]cyclopropyl]sulfanylamino]acetate has a molecular weight of 536.05 g/mol, XLogP of 0.04, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[1-[[(Z)-amino-[(3Z)-3-(aminomethylidene)-5-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-6-oxo-2-pyridinylidene]methoxy]methyl]cyclopropyl]sulfanylamino]acetate is sourced from PubChem (CID 170101777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).