3-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]amino]propanoic acid

C29H35N5O6 — CID 22619724

IUPAC3-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]amino]propanoic acid
SMILESCC(C)(CNC(=O)CN(CCC(=O)O)C(=O)C(Cc1cnc[nH]1)NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C29H35N5O6/c1-29(2,22-11-7-4-8-12-22)19-31-25(35)17-34(14-13-26(36)37)27(38)24(15-23-16-30-20-32-23)33-28(39)40-18-21-9-5-3-6-10-21/h3-12,16,20,24H,13-15,17-19H2,1-2H3,(H,30,32)(H,31,35)(H,33,39)(H,36,37)
InChIKeyGXCPOXJDRRGHMR-UHFFFAOYSA-N
MW549.63 g/mol
LogP2.64
Rot. Bonds14

About 3-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]amino]propanoic acid

3-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]amino]propanoic acid (PubChem CID 22619724) has the molecular formula C29H35N5O6 and a molecular weight of 549.63 g/mol. Its IUPAC name is 3-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]amino]propanoic acid
PubChem CID22619724
Molecular FormulaC29H35N5O6
Molecular Weight549.63 g/mol
Exact Mass549.26
IUPAC Name3-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]amino]propanoic acid
SMILESCC(C)(CNC(=O)CN(CCC(=O)O)C(=O)C(Cc1cnc[nH]1)NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C29H35N5O6/c1-29(2,22-11-7-4-8-12-22)19-31-25(35)17-34(14-13-26(36)37)27(38)24(15-23-16-30-20-32-23)33-28(39)40-18-21-9-5-3-6-10-21/h3-12,16,20,24H,13-15,17-19H2,1-2H3,(H,30,32)(H,31,35)(H,33,39)(H,36,37)
InChIKeyGXCPOXJDRRGHMR-UHFFFAOYSA-N
XLogP2.64
TPSA153.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.63
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[(2S)-1-[[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]-propylamino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]carbamate
CID 59883599
benzyl 2-[[2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetyl]amino]acetate
CID 18385497
2-[[(R)-hydroxy(phenylmethoxy)methyl]amino]-3-(1H-imidazol-5-yl)-N-[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]-N-[(4-phenylmethoxyphenyl)methyl]propanamide
CID 24880592
2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-methylphenyl)methyl]amino]acetic acid
CID 20693281
benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylmethoxyethylamino)ethyl]-[(4-phenylphenyl)methyl]amino]propan-2-yl]carbamate
CID 70153695
(2R)-2-[3-[[2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]acetyl]amino]propanoylamino]propanoic acid
CID 11613048
(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 736161
benzyl (2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 7015073
benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[methyl-[(2R)-1-[(2-methyl-2-phenylpropyl)amino]-1-oxo-3-[4-(pyridin-2-ylmethoxy)phenyl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 57037303
benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[(2-methyl-1-phenylpropan-2-yl)-[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 54028875
benzyl N-[(2S)-2-(1H-imidazol-5-yl)-3-[[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]-[2-(4-phenylmethoxyphenyl)ethyl]amino]-3-oxopropyl]carbamate
CID 67602612
2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetic acid
CID 18368898

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 3-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]amino]propanoic acid (CID 22619724) is 3-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 3-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]amino]propanoic acid is CC(C)(CNC(=O)CN(CCC(=O)O)C(=O)C(Cc1cnc[nH]1)NC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of 3-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]amino]propanoic acid?
The InChIKey is GXCPOXJDRRGHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O6/c1-29(2,22-11-7-4-8-12-22)19-31-25(35)17-34(14-13-26(36)37)27(38)24(15-23-16-30-20-32-23)33-28(39)40-18-21-9-5-3-6-10-21/h3-12,16,20,24H,13-15,17-19H2,1-2H3,(H,30,32)(H,31,35)(H,33,39)(H,36,37).
What are the key properties of 3-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]amino]propanoic acid?
3-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]amino]propanoic acid has a molecular weight of 549.63 g/mol, XLogP of 2.64, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 22619724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).