2-chloro-N-[(1S)-3-[[(R)-(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-oxo-1-phenylpropyl]benzamide

C27H25ClN4O2 — CID 25475792

IUPAC2-chloro-N-[(1S)-3-[[(R)-(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-oxo-1-phenylpropyl]benzamide
SMILESCn1ccnc1[C@H](NC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H25ClN4O2/c1-32-17-16-29-26(32)25(20-12-6-3-7-13-20)31-24(33)18-23(19-10-4-2-5-11-19)30-27(34)21-14-8-9-15-22(21)28/h2-17,23,25H,18H2,1H3,(H,30,34)(H,31,33)/t23-,25+/m0/s1
InChIKeyUQDOJWPITKQTJN-UKILVPOCSA-N
MW472.98 g/mol
LogP4.84
Rot. Bonds8

About 2-chloro-N-[(1S)-3-[[(R)-(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-oxo-1-phenylpropyl]benzamide

2-chloro-N-[(1S)-3-[[(R)-(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-oxo-1-phenylpropyl]benzamide (PubChem CID 25475792) has the molecular formula C27H25ClN4O2 and a molecular weight of 472.98 g/mol. Its IUPAC name is 2-chloro-N-[(1S)-3-[[(R)-(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-oxo-1-phenylpropyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1S)-3-[[(R)-(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-oxo-1-phenylpropyl]benzamide
PubChem CID25475792
Molecular FormulaC27H25ClN4O2
Molecular Weight472.98 g/mol
Exact Mass472.17
IUPAC Name2-chloro-N-[(1S)-3-[[(R)-(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-oxo-1-phenylpropyl]benzamide
SMILESCn1ccnc1[C@H](NC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H25ClN4O2/c1-32-17-16-29-26(32)25(20-12-6-3-7-13-20)31-24(33)18-23(19-10-4-2-5-11-19)30-27(34)21-14-8-9-15-22(21)28/h2-17,23,25H,18H2,1H3,(H,30,34)(H,31,33)/t23-,25+/m0/s1
InChIKeyUQDOJWPITKQTJN-UKILVPOCSA-N
XLogP4.84
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.98
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 42923150
2-chloro-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 47014672
3-amino-N-[(1-methylimidazol-2-yl)-phenylmethyl]propanamide
CID 61253020
N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-2-phenylsulfanylacetamide
CID 40809503
2-chloro-N-[3-[(1-methylpyrazol-3-yl)amino]-3-oxo-1-phenylpropyl]benzamide
CID 24501980
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 51559087
2-chloro-N-[(1S)-3-oxo-1-phenyl-3-(pyridin-2-ylamino)propyl]benzamide
CID 25332382
2-chloro-N-[(1S)-3-[2-(2-methylpropanoylamino)ethylamino]-3-oxo-1-phenylpropyl]benzamide
CID 93235676
N-[3-(butan-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 4806734
N-[(1-methylimidazol-2-yl)-phenylmethyl]-2-piperidin-1-ylacetamide
CID 17490913
3,6-dichloro-N-[(1-methylimidazol-2-yl)-phenylmethyl]pyridine-2-carboxamide
CID 42924153
3,5-dichloro-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]benzamide
CID 40809427

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1S)-3-[[(R)-(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-oxo-1-phenylpropyl]benzamide?
The IUPAC name of 2-chloro-N-[(1S)-3-[[(R)-(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-oxo-1-phenylpropyl]benzamide (CID 25475792) is 2-chloro-N-[(1S)-3-[[(R)-(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-oxo-1-phenylpropyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(1S)-3-[[(R)-(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-oxo-1-phenylpropyl]benzamide?
The canonical SMILES for 2-chloro-N-[(1S)-3-[[(R)-(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-oxo-1-phenylpropyl]benzamide is Cn1ccnc1[C@H](NC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-chloro-N-[(1S)-3-[[(R)-(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-oxo-1-phenylpropyl]benzamide?
The InChIKey is UQDOJWPITKQTJN-UKILVPOCSA-N. The full InChI is InChI=1S/C27H25ClN4O2/c1-32-17-16-29-26(32)25(20-12-6-3-7-13-20)31-24(33)18-23(19-10-4-2-5-11-19)30-27(34)21-14-8-9-15-22(21)28/h2-17,23,25H,18H2,1H3,(H,30,34)(H,31,33)/t23-,25+/m0/s1.
What are the key properties of 2-chloro-N-[(1S)-3-[[(R)-(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-oxo-1-phenylpropyl]benzamide?
2-chloro-N-[(1S)-3-[[(R)-(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-oxo-1-phenylpropyl]benzamide has a molecular weight of 472.98 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1S)-3-[[(R)-(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-oxo-1-phenylpropyl]benzamide is sourced from PubChem (CID 25475792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).