(2R)-2-[3-[[2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]acetyl]amino]propanoylamino]propanoic acid

C23H30N6O7 — CID 11613048

IUPAC(2R)-2-[3-[[2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]acetyl]amino]propanoylamino]propanoic acid
SMILESC[C@@H](NC(=O)CCNC(=O)CN(C)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C23H30N6O7/c1-15(22(33)34)27-19(30)8-9-25-20(31)12-29(2)21(32)18(10-17-11-24-14-26-17)28-23(35)36-13-16-6-4-3-5-7-16/h3-7,11,14-15,18H,8-10,12-13H2,1-2H3,(H,24,26)(H,25,31)(H,27,30)(H,28,35)(H,33,34)/t15-,18+/m1/s1
InChIKeyBSYBTOPPZJCXLB-QAPCUYQASA-N
MW502.53 g/mol
LogP-0.20
Rot. Bonds13

About (2R)-2-[3-[[2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]acetyl]amino]propanoylamino]propanoic acid

(2R)-2-[3-[[2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]acetyl]amino]propanoylamino]propanoic acid (PubChem CID 11613048) has the molecular formula C23H30N6O7 and a molecular weight of 502.53 g/mol. Its IUPAC name is (2R)-2-[3-[[2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]acetyl]amino]propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-[[2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]acetyl]amino]propanoylamino]propanoic acid
PubChem CID11613048
Molecular FormulaC23H30N6O7
Molecular Weight502.53 g/mol
Exact Mass502.22
IUPAC Name(2R)-2-[3-[[2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]acetyl]amino]propanoylamino]propanoic acid
SMILESC[C@@H](NC(=O)CCNC(=O)CN(C)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C23H30N6O7/c1-15(22(33)34)27-19(30)8-9-25-20(31)12-29(2)21(32)18(10-17-11-24-14-26-17)28-23(35)36-13-16-6-4-3-5-7-16/h3-7,11,14-15,18H,8-10,12-13H2,1-2H3,(H,24,26)(H,25,31)(H,27,30)(H,28,35)(H,33,34)/t15-,18+/m1/s1
InChIKeyBSYBTOPPZJCXLB-QAPCUYQASA-N
XLogP-0.20
TPSA182.82 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 5-0.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[3-[[2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]acetyl]amino]propanoylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 736161
(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[3-(phenylmethoxycarbonylamino)propanoylamino]propanoyl]amino]propanoic acid
CID 153324860
benzyl (2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 7015073
benzyl (2R)-2-[3-(ethoxycarbonylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoate
CID 24889491
3-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]amino]propanoic acid
CID 22619724
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
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-phenylpropylamino)ethyl]-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]amino]propan-2-yl]carbamate
CID 54237168
2-[[3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 13131496
benzyl 2-[[2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetyl]amino]acetate
CID 18385497
methyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 51404153
methyl (2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 12807326

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[[2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]acetyl]amino]propanoylamino]propanoic acid?
The IUPAC name of (2R)-2-[3-[[2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]acetyl]amino]propanoylamino]propanoic acid (CID 11613048) is (2R)-2-[3-[[2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]acetyl]amino]propanoylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[3-[[2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]acetyl]amino]propanoylamino]propanoic acid?
The canonical SMILES for (2R)-2-[3-[[2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]acetyl]amino]propanoylamino]propanoic acid is C[C@@H](NC(=O)CCNC(=O)CN(C)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[3-[[2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]acetyl]amino]propanoylamino]propanoic acid?
The InChIKey is BSYBTOPPZJCXLB-QAPCUYQASA-N. The full InChI is InChI=1S/C23H30N6O7/c1-15(22(33)34)27-19(30)8-9-25-20(31)12-29(2)21(32)18(10-17-11-24-14-26-17)28-23(35)36-13-16-6-4-3-5-7-16/h3-7,11,14-15,18H,8-10,12-13H2,1-2H3,(H,24,26)(H,25,31)(H,27,30)(H,28,35)(H,33,34)/t15-,18+/m1/s1.
What are the key properties of (2R)-2-[3-[[2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]acetyl]amino]propanoylamino]propanoic acid?
(2R)-2-[3-[[2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]acetyl]amino]propanoylamino]propanoic acid has a molecular weight of 502.53 g/mol, XLogP of -0.20, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[[2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]acetyl]amino]propanoylamino]propanoic acid is sourced from PubChem (CID 11613048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).