(3R)-3-(carbamoylamino)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(3-phenoxyphenyl)propanamide

C27H27N5O3 — CID 41082969

IUPAC(3R)-3-(carbamoylamino)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(3-phenoxyphenyl)propanamide
SMILESC[C@@H](NC(=O)C[C@@H](NC(N)=O)c1cccc(Oc2ccccc2)c1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C27H27N5O3/c1-19(20-10-12-22(13-11-20)32-15-14-29-18-32)30-26(33)17-25(31-27(28)34)21-6-5-9-24(16-21)35-23-7-3-2-4-8-23/h2-16,18-19,25H,17H2,1H3,(H,30,33)(H3,28,31,34)/t19-,25-/m1/s1
InChIKeyZXBSKHNBHXMQBH-KBMIEXCESA-N
MW469.55 g/mol
LogP4.64
Rot. Bonds9

About (3R)-3-(carbamoylamino)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(3-phenoxyphenyl)propanamide

(3R)-3-(carbamoylamino)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(3-phenoxyphenyl)propanamide (PubChem CID 41082969) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is (3R)-3-(carbamoylamino)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(3-phenoxyphenyl)propanamide.

Molecular Properties

Compound Name(3R)-3-(carbamoylamino)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(3-phenoxyphenyl)propanamide
PubChem CID41082969
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC Name(3R)-3-(carbamoylamino)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(3-phenoxyphenyl)propanamide
SMILESC[C@@H](NC(=O)C[C@@H](NC(N)=O)c1cccc(Oc2ccccc2)c1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C27H27N5O3/c1-19(20-10-12-22(13-11-20)32-15-14-29-18-32)30-26(33)17-25(31-27(28)34)21-6-5-9-24(16-21)35-23-7-3-2-4-8-23/h2-16,18-19,25H,17H2,1H3,(H,30,33)(H3,28,31,34)/t19-,25-/m1/s1
InChIKeyZXBSKHNBHXMQBH-KBMIEXCESA-N
XLogP4.64
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-3-[[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 41082924
N-[(1R)-3-[[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 41082928
N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-(3-methoxyphenyl)acetamide
CID 18112943
1-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-[(1R)-1-phenylethyl]urea
CID 36870824
N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-(2-phenoxyethoxy)acetamide
CID 46458287
N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-naphthalen-2-ylacetamide
CID 43003584
N-(3-aminobutyl)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide
CID 119496074
(3R)-3-acetamido-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-thiophen-2-ylpropanamide
CID 29430333
N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-(2-methylindol-1-yl)acetamide
CID 47011380
(3R)-3-(3-bromophenyl)-3-(carbamoylamino)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 32710267
[(1R)-3-oxo-1-(3-phenoxyphenyl)-3-[2-(pyridine-2-carbonyl)hydrazinyl]propyl]urea
CID 9333202
2-(2-fluorophenoxy)-N-[1-(4-imidazol-1-ylphenyl)ethyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(carbamoylamino)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(3-phenoxyphenyl)propanamide?
The IUPAC name of (3R)-3-(carbamoylamino)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(3-phenoxyphenyl)propanamide (CID 41082969) is (3R)-3-(carbamoylamino)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(3-phenoxyphenyl)propanamide.
What is the SMILES notation for (3R)-3-(carbamoylamino)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(3-phenoxyphenyl)propanamide?
The canonical SMILES for (3R)-3-(carbamoylamino)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(3-phenoxyphenyl)propanamide is C[C@@H](NC(=O)C[C@@H](NC(N)=O)c1cccc(Oc2ccccc2)c1)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of (3R)-3-(carbamoylamino)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(3-phenoxyphenyl)propanamide?
The InChIKey is ZXBSKHNBHXMQBH-KBMIEXCESA-N. The full InChI is InChI=1S/C27H27N5O3/c1-19(20-10-12-22(13-11-20)32-15-14-29-18-32)30-26(33)17-25(31-27(28)34)21-6-5-9-24(16-21)35-23-7-3-2-4-8-23/h2-16,18-19,25H,17H2,1H3,(H,30,33)(H3,28,31,34)/t19-,25-/m1/s1.
What are the key properties of (3R)-3-(carbamoylamino)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(3-phenoxyphenyl)propanamide?
(3R)-3-(carbamoylamino)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(3-phenoxyphenyl)propanamide has a molecular weight of 469.55 g/mol, XLogP of 4.64, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(carbamoylamino)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(3-phenoxyphenyl)propanamide is sourced from PubChem (CID 41082969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).