6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-4-[4-(methoxycarbonylamino)phenyl]pyridazine-3-carboxylic acid

C31H25ClN8O5 — CID 66698546

IUPAC6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-4-[4-(methoxycarbonylamino)phenyl]pyridazine-3-carboxylic acid
SMILESCOC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2C(=O)O)cc1
InChIInChI=1S/C31H25ClN8O5/c1-45-31(44)34-23-11-7-20(8-12-23)24-17-26(36-37-29(24)30(42)43)25(15-19-5-3-2-4-6-19)35-28(41)14-9-21-16-22(32)10-13-27(21)40-18-33-38-39-40/h2-14,16-18,25H,15H2,1H3,(H,34,44)(H,35,41)(H,42,43)/b14-9+/t25-/m0/s1
InChIKeyCASVFDYRGOFNCM-SXAZAVRTSA-N
MW625.05 g/mol
LogP4.76
Rot. Bonds10

About 6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-4-[4-(methoxycarbonylamino)phenyl]pyridazine-3-carboxylic acid

6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-4-[4-(methoxycarbonylamino)phenyl]pyridazine-3-carboxylic acid (PubChem CID 66698546) has the molecular formula C31H25ClN8O5 and a molecular weight of 625.05 g/mol. Its IUPAC name is 6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-4-[4-(methoxycarbonylamino)phenyl]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-4-[4-(methoxycarbonylamino)phenyl]pyridazine-3-carboxylic acid
PubChem CID66698546
Molecular FormulaC31H25ClN8O5
Molecular Weight625.05 g/mol
Exact Mass624.16
IUPAC Name6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-4-[4-(methoxycarbonylamino)phenyl]pyridazine-3-carboxylic acid
SMILESCOC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2C(=O)O)cc1
InChIInChI=1S/C31H25ClN8O5/c1-45-31(44)34-23-11-7-20(8-12-23)24-17-26(36-37-29(24)30(42)43)25(15-19-5-3-2-4-6-19)35-28(41)14-9-21-16-22(32)10-13-27(21)40-18-33-38-39-40/h2-14,16-18,25H,15H2,1H3,(H,34,44)(H,35,41)(H,42,43)/b14-9+/t25-/m0/s1
InChIKeyCASVFDYRGOFNCM-SXAZAVRTSA-N
XLogP4.76
TPSA174.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.05
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-4-[4-(methoxycarbonylamino)phenyl]pyridazine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-4-[4-(methoxycarbonylamino)phenyl]pyridazine-3-carboxylic acid?
The IUPAC name of 6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-4-[4-(methoxycarbonylamino)phenyl]pyridazine-3-carboxylic acid (CID 66698546) is 6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-4-[4-(methoxycarbonylamino)phenyl]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-4-[4-(methoxycarbonylamino)phenyl]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-4-[4-(methoxycarbonylamino)phenyl]pyridazine-3-carboxylic acid is COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2C(=O)O)cc1.
What is the InChIKey of 6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-4-[4-(methoxycarbonylamino)phenyl]pyridazine-3-carboxylic acid?
The InChIKey is CASVFDYRGOFNCM-SXAZAVRTSA-N. The full InChI is InChI=1S/C31H25ClN8O5/c1-45-31(44)34-23-11-7-20(8-12-23)24-17-26(36-37-29(24)30(42)43)25(15-19-5-3-2-4-6-19)35-28(41)14-9-21-16-22(32)10-13-27(21)40-18-33-38-39-40/h2-14,16-18,25H,15H2,1H3,(H,34,44)(H,35,41)(H,42,43)/b14-9+/t25-/m0/s1.
What are the key properties of 6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-4-[4-(methoxycarbonylamino)phenyl]pyridazine-3-carboxylic acid?
6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-4-[4-(methoxycarbonylamino)phenyl]pyridazine-3-carboxylic acid has a molecular weight of 625.05 g/mol, XLogP of 4.76, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-4-[4-(methoxycarbonylamino)phenyl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 66698546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).