3-[[4-[6-[(1S)-1-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-chloropyridazin-4-yl]phenyl]carbamoyloxy]propanoic acid

C33H30Cl2N8O5 — CID 88583184

IUPAC3-[[4-[6-[(1S)-1-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-chloropyridazin-4-yl]phenyl]carbamoyloxy]propanoic acid
SMILESC=N/N=C\N(N)c1ccc(Cl)cc1/C=C/C(=O)N[C@@H](Cc1ccccc1)c1cc(-c2ccc(NC(=O)OCCC(=O)O)cc2)c(Cl)nn1
InChIInChI=1S/C33H30Cl2N8O5/c1-37-38-20-43(36)29-13-10-24(34)18-23(29)9-14-30(44)40-27(17-21-5-3-2-4-6-21)28-19-26(32(35)42-41-28)22-7-11-25(12-8-22)39-33(47)48-16-15-31(45)46/h2-14,18-20,27H,1,15-17,36H2,(H,39,47)(H,40,44)(H,45,46)/b14-9+,38-20-/t27-/m0/s1
InChIKeyWIQQVZHGCZVHEK-QQXQJPHSSA-N
MW689.56 g/mol
LogP5.91
Rot. Bonds14

About 3-[[4-[6-[(1S)-1-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-chloropyridazin-4-yl]phenyl]carbamoyloxy]propanoic acid

3-[[4-[6-[(1S)-1-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-chloropyridazin-4-yl]phenyl]carbamoyloxy]propanoic acid (PubChem CID 88583184) has the molecular formula C33H30Cl2N8O5 and a molecular weight of 689.56 g/mol. Its IUPAC name is 3-[[4-[6-[(1S)-1-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-chloropyridazin-4-yl]phenyl]carbamoyloxy]propanoic acid.

Molecular Properties

Compound Name3-[[4-[6-[(1S)-1-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-chloropyridazin-4-yl]phenyl]carbamoyloxy]propanoic acid
PubChem CID88583184
Molecular FormulaC33H30Cl2N8O5
Molecular Weight689.56 g/mol
Exact Mass688.17
IUPAC Name3-[[4-[6-[(1S)-1-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-chloropyridazin-4-yl]phenyl]carbamoyloxy]propanoic acid
SMILESC=N/N=C\N(N)c1ccc(Cl)cc1/C=C/C(=O)N[C@@H](Cc1ccccc1)c1cc(-c2ccc(NC(=O)OCCC(=O)O)cc2)c(Cl)nn1
InChIInChI=1S/C33H30Cl2N8O5/c1-37-38-20-43(36)29-13-10-24(34)18-23(29)9-14-30(44)40-27(17-21-5-3-2-4-6-21)28-19-26(32(35)42-41-28)22-7-11-25(12-8-22)39-33(47)48-16-15-31(45)46/h2-14,18-20,27H,1,15-17,36H2,(H,39,47)(H,40,44)(H,45,46)/b14-9+,38-20-/t27-/m0/s1
InChIKeyWIQQVZHGCZVHEK-QQXQJPHSSA-N
XLogP5.91
TPSA184.49 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.56
LogP ≤ 55.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[4-[6-[(1S)-1-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-chloropyridazin-4-yl]phenyl]carbamoyloxy]propanoic acid with MolForge

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Related Compounds

(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]-N-[(1S)-1-[5-(4-aminophenyl)-6-oxo-1H-pyridazin-3-yl]-2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 88582283
methyl N-[4-[6-[(1S)-2-(4-aminophenyl)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]ethyl]-3-chloropyridazin-4-yl]phenyl]carbamate
CID 123806613
methyl N-[4-[6-[2-(4-aminophenyl)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]ethyl]-3-chloropyridazin-4-yl]phenyl]carbamate
CID 123388214
methyl N-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(3-iodophenyl)ethyl]pyridazin-4-yl]phenyl]carbamate
CID 163839000
methyl N-[4-[3-carbamoyl-6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]carbamate
CID 66698396
methyl 6-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-4-[4-(methoxycarbonylamino)phenyl]pyridazine-3-carboxylate
CID 91543426
methyl N-[4-[3-chloro-6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-pyridin-4-ylethyl]pyridazin-4-yl]phenyl]carbamate
CID 123820900
methyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-(methylsulfanylmethyl)pyridazin-4-yl]phenyl]carbamate
CID 66698465
[3-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]-2-oxopropyl] acetate
CID 58116746
methyl 2-[4-[6-[(1S)-2-(4-acetamidophenyl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-3-chloropyridazin-4-yl]phenyl]acetate
CID 58116724
(2-amino-2-oxoethyl) N-[4-[6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]carbamate
CID 66698483
methyl N-[4-[6-[(1S)-1-amino-2-phenylethyl]-3-chloropyridazin-4-yl]phenyl]carbamate
CID 87114207

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[6-[(1S)-1-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-chloropyridazin-4-yl]phenyl]carbamoyloxy]propanoic acid?
The IUPAC name of 3-[[4-[6-[(1S)-1-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-chloropyridazin-4-yl]phenyl]carbamoyloxy]propanoic acid (CID 88583184) is 3-[[4-[6-[(1S)-1-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-chloropyridazin-4-yl]phenyl]carbamoyloxy]propanoic acid.
What is the SMILES notation for 3-[[4-[6-[(1S)-1-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-chloropyridazin-4-yl]phenyl]carbamoyloxy]propanoic acid?
The canonical SMILES for 3-[[4-[6-[(1S)-1-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-chloropyridazin-4-yl]phenyl]carbamoyloxy]propanoic acid is C=N/N=C\N(N)c1ccc(Cl)cc1/C=C/C(=O)N[C@@H](Cc1ccccc1)c1cc(-c2ccc(NC(=O)OCCC(=O)O)cc2)c(Cl)nn1.
What is the InChIKey of 3-[[4-[6-[(1S)-1-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-chloropyridazin-4-yl]phenyl]carbamoyloxy]propanoic acid?
The InChIKey is WIQQVZHGCZVHEK-QQXQJPHSSA-N. The full InChI is InChI=1S/C33H30Cl2N8O5/c1-37-38-20-43(36)29-13-10-24(34)18-23(29)9-14-30(44)40-27(17-21-5-3-2-4-6-21)28-19-26(32(35)42-41-28)22-7-11-25(12-8-22)39-33(47)48-16-15-31(45)46/h2-14,18-20,27H,1,15-17,36H2,(H,39,47)(H,40,44)(H,45,46)/b14-9+,38-20-/t27-/m0/s1.
What are the key properties of 3-[[4-[6-[(1S)-1-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-chloropyridazin-4-yl]phenyl]carbamoyloxy]propanoic acid?
3-[[4-[6-[(1S)-1-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-chloropyridazin-4-yl]phenyl]carbamoyloxy]propanoic acid has a molecular weight of 689.56 g/mol, XLogP of 5.91, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[6-[(1S)-1-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-chloropyridazin-4-yl]phenyl]carbamoyloxy]propanoic acid is sourced from PubChem (CID 88583184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).