methyl N-[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]carbamate

C30H30Cl2N10O5 — CID 59158230

IUPACmethyl N-[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]carbamate
SMILESCOC(=O)Nc1ccc(-c2nc([C@H](CC(=O)N3CCN(C(C)=O)CC3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C30H30Cl2N10O5/c1-18(43)40-11-13-41(14-12-40)26(45)16-23(29-36-27(28(32)37-29)19-3-7-22(8-4-19)34-30(46)47-2)35-25(44)10-5-20-15-21(31)6-9-24(20)42-17-33-38-39-42/h3-10,15,17,23H,11-14,16H2,1-2H3,(H,34,46)(H,35,44)(H,36,37)/b10-5+/t23-/m0/s1
InChIKeyJLICGYVDZZZIRH-CRAXIPPQSA-N
MW681.54 g/mol
LogP3.49
Rot. Bonds9

About methyl N-[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]carbamate

methyl N-[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]carbamate (PubChem CID 59158230) has the molecular formula C30H30Cl2N10O5 and a molecular weight of 681.54 g/mol. Its IUPAC name is methyl N-[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]carbamate.

Molecular Properties

Compound Namemethyl N-[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]carbamate
PubChem CID59158230
Molecular FormulaC30H30Cl2N10O5
Molecular Weight681.54 g/mol
Exact Mass680.18
IUPAC Namemethyl N-[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]carbamate
SMILESCOC(=O)Nc1ccc(-c2nc([C@H](CC(=O)N3CCN(C(C)=O)CC3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C30H30Cl2N10O5/c1-18(43)40-11-13-41(14-12-40)26(45)16-23(29-36-27(28(32)37-29)19-3-7-22(8-4-19)34-30(46)47-2)35-25(44)10-5-20-15-21(31)6-9-24(20)42-17-33-38-39-42/h3-10,15,17,23H,11-14,16H2,1-2H3,(H,34,46)(H,35,44)(H,36,37)/b10-5+/t23-/m0/s1
InChIKeyJLICGYVDZZZIRH-CRAXIPPQSA-N
XLogP3.49
TPSA180.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.54
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl N-[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]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[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]carbamate?
The IUPAC name of methyl N-[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]carbamate (CID 59158230) is methyl N-[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]carbamate.
What is the SMILES notation for methyl N-[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]carbamate?
The canonical SMILES for methyl N-[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]carbamate is COC(=O)Nc1ccc(-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 N-[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]carbamate?
The InChIKey is JLICGYVDZZZIRH-CRAXIPPQSA-N. The full InChI is InChI=1S/C30H30Cl2N10O5/c1-18(43)40-11-13-41(14-12-40)26(45)16-23(29-36-27(28(32)37-29)19-3-7-22(8-4-19)34-30(46)47-2)35-25(44)10-5-20-15-21(31)6-9-24(20)42-17-33-38-39-42/h3-10,15,17,23H,11-14,16H2,1-2H3,(H,34,46)(H,35,44)(H,36,37)/b10-5+/t23-/m0/s1.
What are the key properties of methyl N-[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]carbamate?
methyl N-[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]carbamate has a molecular weight of 681.54 g/mol, XLogP of 3.49, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[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]carbamate is sourced from PubChem (CID 59158230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).