methyl 2-[4-[2-[(1S)-3-(4-acetylpiperazin-1-yl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-5-chloro-1H-imidazol-4-yl]phenyl]acetate

C31H31Cl2N9O5 — CID 58124121

IUPACmethyl 2-[4-[2-[(1S)-3-(4-acetylpiperazin-1-yl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-5-chloro-1H-imidazol-4-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(-c2nc([C@H](CC(=O)N3CCN(C(C)=O)CC3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C31H31Cl2N9O5/c1-19(43)40-11-13-41(14-12-40)27(45)17-24(31-36-29(30(33)37-31)21-5-3-20(4-6-21)15-28(46)47-2)35-26(44)10-7-22-16-23(32)8-9-25(22)42-18-34-38-39-42/h3-10,16,18,24H,11-15,17H2,1-2H3,(H,35,44)(H,36,37)/b10-7+/t24-/m0/s1
InChIKeySUWRKKLYGCWFCP-REXAPNPKSA-N
MW680.55 g/mol
LogP3.03
Rot. Bonds10

About methyl 2-[4-[2-[(1S)-3-(4-acetylpiperazin-1-yl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-5-chloro-1H-imidazol-4-yl]phenyl]acetate

methyl 2-[4-[2-[(1S)-3-(4-acetylpiperazin-1-yl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-5-chloro-1H-imidazol-4-yl]phenyl]acetate (PubChem CID 58124121) has the molecular formula C31H31Cl2N9O5 and a molecular weight of 680.55 g/mol. Its IUPAC name is methyl 2-[4-[2-[(1S)-3-(4-acetylpiperazin-1-yl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-5-chloro-1H-imidazol-4-yl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[(1S)-3-(4-acetylpiperazin-1-yl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-5-chloro-1H-imidazol-4-yl]phenyl]acetate
PubChem CID58124121
Molecular FormulaC31H31Cl2N9O5
Molecular Weight680.55 g/mol
Exact Mass679.18
IUPAC Namemethyl 2-[4-[2-[(1S)-3-(4-acetylpiperazin-1-yl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-5-chloro-1H-imidazol-4-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(-c2nc([C@H](CC(=O)N3CCN(C(C)=O)CC3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C31H31Cl2N9O5/c1-19(43)40-11-13-41(14-12-40)27(45)17-24(31-36-29(30(33)37-31)21-5-3-20(4-6-21)15-28(46)47-2)35-26(44)10-7-22-16-23(32)8-9-25(22)42-18-34-38-39-42/h3-10,16,18,24H,11-15,17H2,1-2H3,(H,35,44)(H,36,37)/b10-7+/t24-/m0/s1
InChIKeySUWRKKLYGCWFCP-REXAPNPKSA-N
XLogP3.03
TPSA168.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.55
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[2-[(1S)-3-(4-acetylpiperazin-1-yl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-5-chloro-1H-imidazol-4-yl]phenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[(1S)-3-(4-acetylpiperazin-1-yl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-5-chloro-1H-imidazol-4-yl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[2-[(1S)-3-(4-acetylpiperazin-1-yl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-5-chloro-1H-imidazol-4-yl]phenyl]acetate (CID 58124121) is methyl 2-[4-[2-[(1S)-3-(4-acetylpiperazin-1-yl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-5-chloro-1H-imidazol-4-yl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[2-[(1S)-3-(4-acetylpiperazin-1-yl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-5-chloro-1H-imidazol-4-yl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[2-[(1S)-3-(4-acetylpiperazin-1-yl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-5-chloro-1H-imidazol-4-yl]phenyl]acetate is COC(=O)Cc1ccc(-c2nc([C@H](CC(=O)N3CCN(C(C)=O)CC3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.
What is the InChIKey of methyl 2-[4-[2-[(1S)-3-(4-acetylpiperazin-1-yl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-5-chloro-1H-imidazol-4-yl]phenyl]acetate?
The InChIKey is SUWRKKLYGCWFCP-REXAPNPKSA-N. The full InChI is InChI=1S/C31H31Cl2N9O5/c1-19(43)40-11-13-41(14-12-40)27(45)17-24(31-36-29(30(33)37-31)21-5-3-20(4-6-21)15-28(46)47-2)35-26(44)10-7-22-16-23(32)8-9-25(22)42-18-34-38-39-42/h3-10,16,18,24H,11-15,17H2,1-2H3,(H,35,44)(H,36,37)/b10-7+/t24-/m0/s1.
What are the key properties of methyl 2-[4-[2-[(1S)-3-(4-acetylpiperazin-1-yl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-5-chloro-1H-imidazol-4-yl]phenyl]acetate?
methyl 2-[4-[2-[(1S)-3-(4-acetylpiperazin-1-yl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-5-chloro-1H-imidazol-4-yl]phenyl]acetate has a molecular weight of 680.55 g/mol, XLogP of 3.03, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[(1S)-3-(4-acetylpiperazin-1-yl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-5-chloro-1H-imidazol-4-yl]phenyl]acetate is sourced from PubChem (CID 58124121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).