methyl N-[3-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate

C27H24ClN7O4 — CID 59401924

IUPACmethyl N-[3-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate
SMILESCOC(=O)Nc1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c1
InChIInChI=1S/C27H24ClN7O4/c1-39-27(38)31-22-9-5-8-21(16-22)30-26(37)23(14-18-6-3-2-4-7-18)32-25(36)13-10-19-15-20(28)11-12-24(19)35-17-29-33-34-35/h2-13,15-17,23H,14H2,1H3,(H,30,37)(H,31,38)(H,32,36)/b13-10+/t23-/m0/s1
InChIKeyHADFRPUJFZOUES-YYVWFHOOSA-N
MW545.99 g/mol
LogP3.87
Rot. Bonds9

About methyl N-[3-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate

methyl N-[3-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate (PubChem CID 59401924) has the molecular formula C27H24ClN7O4 and a molecular weight of 545.99 g/mol. Its IUPAC name is methyl N-[3-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate
PubChem CID59401924
Molecular FormulaC27H24ClN7O4
Molecular Weight545.99 g/mol
Exact Mass545.16
IUPAC Namemethyl N-[3-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate
SMILESCOC(=O)Nc1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c1
InChIInChI=1S/C27H24ClN7O4/c1-39-27(38)31-22-9-5-8-21(16-22)30-26(37)23(14-18-6-3-2-4-7-18)32-25(36)13-10-19-15-20(28)11-12-24(19)35-17-29-33-34-35/h2-13,15-17,23H,14H2,1H3,(H,30,37)(H,31,38)(H,32,36)/b13-10+/t23-/m0/s1
InChIKeyHADFRPUJFZOUES-YYVWFHOOSA-N
XLogP3.87
TPSA140.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.99
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate?
The IUPAC name of methyl N-[3-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate (CID 59401924) is methyl N-[3-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate.
What is the SMILES notation for methyl N-[3-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate?
The canonical SMILES for methyl N-[3-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate is COC(=O)Nc1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c1.
What is the InChIKey of methyl N-[3-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate?
The InChIKey is HADFRPUJFZOUES-YYVWFHOOSA-N. The full InChI is InChI=1S/C27H24ClN7O4/c1-39-27(38)31-22-9-5-8-21(16-22)30-26(37)23(14-18-6-3-2-4-7-18)32-25(36)13-10-19-15-20(28)11-12-24(19)35-17-29-33-34-35/h2-13,15-17,23H,14H2,1H3,(H,30,37)(H,31,38)(H,32,36)/b13-10+/t23-/m0/s1.
What are the key properties of methyl N-[3-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate?
methyl N-[3-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate has a molecular weight of 545.99 g/mol, XLogP of 3.87, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate is sourced from PubChem (CID 59401924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).