methyl N-[4-[[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate

C27H26ClN7O4 — CID 59401978

IUPACmethyl N-[4-[[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCc2cc(Cl)ccc2-n2cnnn2)cc1
InChIInChI=1S/C27H26ClN7O4/c1-39-27(38)31-22-10-7-19(8-11-22)25(36)32-23(15-18-5-3-2-4-6-18)26(37)29-14-13-20-16-21(28)9-12-24(20)35-17-30-33-34-35/h2-12,16-17,23H,13-15H2,1H3,(H,29,37)(H,31,38)(H,32,36)/t23-/m0/s1
InChIKeyONNWDJBBJBVVPP-QHCPKHFHSA-N
MW548.00 g/mol
LogP3.19
Rot. Bonds10

About methyl N-[4-[[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate

methyl N-[4-[[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate (PubChem CID 59401978) has the molecular formula C27H26ClN7O4 and a molecular weight of 548.00 g/mol. Its IUPAC name is methyl N-[4-[[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate
PubChem CID59401978
Molecular FormulaC27H26ClN7O4
Molecular Weight548.00 g/mol
Exact Mass547.17
IUPAC Namemethyl N-[4-[[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCc2cc(Cl)ccc2-n2cnnn2)cc1
InChIInChI=1S/C27H26ClN7O4/c1-39-27(38)31-22-10-7-19(8-11-22)25(36)32-23(15-18-5-3-2-4-6-18)26(37)29-14-13-20-16-21(28)9-12-24(20)35-17-30-33-34-35/h2-12,16-17,23H,13-15H2,1H3,(H,29,37)(H,31,38)(H,32,36)/t23-/m0/s1
InChIKeyONNWDJBBJBVVPP-QHCPKHFHSA-N
XLogP3.19
TPSA140.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.00
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(N-{(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}-L-Phenylalanyl)amino]benzoic Acid
CID 25166809
(2s)-2-[[(E)-3-[5-Chloranyl-2-(1,2,3,4-Tetrazol-1-Yl)phenyl]prop-2-Enoyl]amino]-3-Phenyl-N-[4-(1h-1,2,3,4-Tetrazol-5-Yl)phenyl]propanamide
CID 59402039
methyl ~{N}-[4-[[(1~{S})-2-[(~{E})-3-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]phenyl]carbamate
CID 71550400
4-[[(2~{S},3~{R})-1-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenyl-pyrrolidin-2-yl]carbonylamino]benzoic acid
CID 131800962
2-[(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidin-2-yl]-N-(5-chloro-2-tetrazol-1-yl-benzyl)-acetamide
CID 44333061
N1-(5-chloro-2-(1H-tetrazol-1-yl)benzyl)-N3,N3-diisobutyl-5-methylisophthalamide
CID 51003506
4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[4-[(2-methylcyclopropanecarbonyl)amino]phenyl]propanoyl]amino]benzoic acid
CID 127025168
4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzamide
CID 25166807
(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(4-cyanophenyl)-3-phenylpropanamide
CID 25166808
3-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoic acid
CID 25166810
methyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate
CID 25167018
methyl N-[4-[2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-6-oxo-1H-pyridin-4-yl]phenyl]carbamate
CID 57976350

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate (CID 59401978) is methyl N-[4-[[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate is COC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCc2cc(Cl)ccc2-n2cnnn2)cc1.
What is the InChIKey of methyl N-[4-[[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate?
The InChIKey is ONNWDJBBJBVVPP-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H26ClN7O4/c1-39-27(38)31-22-10-7-19(8-11-22)25(36)32-23(15-18-5-3-2-4-6-18)26(37)29-14-13-20-16-21(28)9-12-24(20)35-17-30-33-34-35/h2-12,16-17,23H,13-15H2,1H3,(H,29,37)(H,31,38)(H,32,36)/t23-/m0/s1.
What are the key properties of methyl N-[4-[[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate?
methyl N-[4-[[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate has a molecular weight of 548.00 g/mol, XLogP of 3.19, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 59401978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).