(2S)-3-(2-bromophenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(1S)-1-phenylethyl]propanamide

C26H27BrN2O3 — CID 118987011

IUPAC(2S)-3-(2-bromophenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(1S)-1-phenylethyl]propanamide
SMILESCOc1ccc(CC(=O)N[C@@H](Cc2ccccc2Br)C(=O)N[C@@H](C)c2ccccc2)cc1
InChIInChI=1S/C26H27BrN2O3/c1-18(20-8-4-3-5-9-20)28-26(31)24(17-21-10-6-7-11-23(21)27)29-25(30)16-19-12-14-22(32-2)15-13-19/h3-15,18,24H,16-17H2,1-2H3,(H,28,31)(H,29,30)/t18-,24-/m0/s1
InChIKeyZFUNKFOMZPXBEZ-UUOWRZLLSA-N
MW495.42 g/mol
LogP4.61
Rot. Bonds9

About (2S)-3-(2-bromophenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(1S)-1-phenylethyl]propanamide

(2S)-3-(2-bromophenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(1S)-1-phenylethyl]propanamide (PubChem CID 118987011) has the molecular formula C26H27BrN2O3 and a molecular weight of 495.42 g/mol. Its IUPAC name is (2S)-3-(2-bromophenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(1S)-1-phenylethyl]propanamide.

Molecular Properties

Compound Name(2S)-3-(2-bromophenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(1S)-1-phenylethyl]propanamide
PubChem CID118987011
Molecular FormulaC26H27BrN2O3
Molecular Weight495.42 g/mol
Exact Mass494.12
IUPAC Name(2S)-3-(2-bromophenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(1S)-1-phenylethyl]propanamide
SMILESCOc1ccc(CC(=O)N[C@@H](Cc2ccccc2Br)C(=O)N[C@@H](C)c2ccccc2)cc1
InChIInChI=1S/C26H27BrN2O3/c1-18(20-8-4-3-5-9-20)28-26(31)24(17-21-10-6-7-11-23(21)27)29-25(30)16-19-12-14-22(32-2)15-13-19/h3-15,18,24H,16-17H2,1-2H3,(H,28,31)(H,29,30)/t18-,24-/m0/s1
InChIKeyZFUNKFOMZPXBEZ-UUOWRZLLSA-N
XLogP4.61
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.42
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-bromophenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(1S)-1-phenylethyl]propanamide?
The IUPAC name of (2S)-3-(2-bromophenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(1S)-1-phenylethyl]propanamide (CID 118987011) is (2S)-3-(2-bromophenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(1S)-1-phenylethyl]propanamide.
What is the SMILES notation for (2S)-3-(2-bromophenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(1S)-1-phenylethyl]propanamide?
The canonical SMILES for (2S)-3-(2-bromophenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(1S)-1-phenylethyl]propanamide is COc1ccc(CC(=O)N[C@@H](Cc2ccccc2Br)C(=O)N[C@@H](C)c2ccccc2)cc1.
What is the InChIKey of (2S)-3-(2-bromophenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(1S)-1-phenylethyl]propanamide?
The InChIKey is ZFUNKFOMZPXBEZ-UUOWRZLLSA-N. The full InChI is InChI=1S/C26H27BrN2O3/c1-18(20-8-4-3-5-9-20)28-26(31)24(17-21-10-6-7-11-23(21)27)29-25(30)16-19-12-14-22(32-2)15-13-19/h3-15,18,24H,16-17H2,1-2H3,(H,28,31)(H,29,30)/t18-,24-/m0/s1.
What are the key properties of (2S)-3-(2-bromophenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(1S)-1-phenylethyl]propanamide?
(2S)-3-(2-bromophenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(1S)-1-phenylethyl]propanamide has a molecular weight of 495.42 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-bromophenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(1S)-1-phenylethyl]propanamide is sourced from PubChem (CID 118987011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).