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

IUPACethyl 2-[[1-[[(Z)-amino-[(3Z)-3-(aminomethylidene)-5-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-6-oxo-2-pyridinylidene]methoxy]methyl]cyclopropyl]sulfanylamino]acetate
SMILESCCOC(=O)CNSC1(CO/C(N)=c2/c(=C\N)cc(C(=O)NCc3ccc(Cl)cc3)c(=O)n2C)CC1
InChIInChI=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-
InChIKeyAGAARHMKZCZXJY-HBDKKIGRSA-N
MW536.05 g/mol
LogP0.04
Rot. Bonds11

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 Nameethyl 2-[[1-[[(Z)-amino-[(3Z)-3-(aminomethylidene)-5-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-6-oxo-2-pyridinylidene]methoxy]methyl]cyclopropyl]sulfanylamino]acetate
PubChem CID170101777
Molecular FormulaC24H30ClN5O5S
Molecular Weight536.05 g/mol
Exact Mass535.17
IUPAC Nameethyl 2-[[1-[[(Z)-amino-[(3Z)-3-(aminomethylidene)-5-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-6-oxo-2-pyridinylidene]methoxy]methyl]cyclopropyl]sulfanylamino]acetate
SMILESCCOC(=O)CNSC1(CO/C(N)=c2/c(=C\N)cc(C(=O)NCc3ccc(Cl)cc3)c(=O)n2C)CC1
InChIInChI=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-
InChIKeyAGAARHMKZCZXJY-HBDKKIGRSA-N
XLogP0.04
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.05
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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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).