(2R)-3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;hydrochloride

C28H30ClN5O8 — CID 118997127

IUPAC(2R)-3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;hydrochloride
SMILESCOc1cc(C(=O)NC[C@@H](NC(=O)OCc2ccccc2)C(=O)O)cc(OC)c1Oc1cccc2c1nc(N)n2C.Cl
InChIInChI=1S/C28H29N5O8.ClH/c1-33-19-10-7-11-20(23(19)32-27(33)29)41-24-21(38-2)12-17(13-22(24)39-3)25(34)30-14-18(26(35)36)31-28(37)40-15-16-8-5-4-6-9-16;/h4-13,18H,14-15H2,1-3H3,(H2,29,32)(H,30,34)(H,31,37)(H,35,36);1H/t18-;/m1./s1
InChIKeyXABIBRYKAPFTSL-GMUIIQOCSA-N
MW600.03 g/mol
LogP3.50
Rot. Bonds11

About (2R)-3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;hydrochloride

(2R)-3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;hydrochloride (PubChem CID 118997127) has the molecular formula C28H30ClN5O8 and a molecular weight of 600.03 g/mol. Its IUPAC name is (2R)-3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2R)-3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;hydrochloride
PubChem CID118997127
Molecular FormulaC28H30ClN5O8
Molecular Weight600.03 g/mol
Exact Mass599.18
IUPAC Name(2R)-3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;hydrochloride
SMILESCOc1cc(C(=O)NC[C@@H](NC(=O)OCc2ccccc2)C(=O)O)cc(OC)c1Oc1cccc2c1nc(N)n2C.Cl
InChIInChI=1S/C28H29N5O8.ClH/c1-33-19-10-7-11-20(23(19)32-27(33)29)41-24-21(38-2)12-17(13-22(24)39-3)25(34)30-14-18(26(35)36)31-28(37)40-15-16-8-5-4-6-9-16;/h4-13,18H,14-15H2,1-3H3,(H2,29,32)(H,30,34)(H,31,37)(H,35,36);1H/t18-;/m1./s1
InChIKeyXABIBRYKAPFTSL-GMUIIQOCSA-N
XLogP3.50
TPSA176.26 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.03
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

methyl 4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoate
CID 70319457
(2S)-3-(carbamoylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 89488315
methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130148530
(2S)-3-(3-amino-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 68910907
N-(2-aminoethyl)-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 119384512
(2S)-3-(4-hydroxy-3-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 18638341
methyl (2R)-3-[[3-fluoro-5-(3-propyltriazol-4-yl)benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 164527122
3-[[4-[[acetyl(1H-benzimidazol-2-ylmethyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 59948320
methyl (2R)-3-(chloroamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 89131387
(2R)-3-(benzylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 91872599
methyl 3-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]propanoate
CID 3091440
(2S)-7-methoxy-5,7-dioxo-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 67830750

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;hydrochloride?
The IUPAC name of (2R)-3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;hydrochloride (CID 118997127) is (2R)-3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;hydrochloride.
What is the SMILES notation for (2R)-3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;hydrochloride?
The canonical SMILES for (2R)-3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;hydrochloride is COc1cc(C(=O)NC[C@@H](NC(=O)OCc2ccccc2)C(=O)O)cc(OC)c1Oc1cccc2c1nc(N)n2C.Cl.
What is the InChIKey of (2R)-3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;hydrochloride?
The InChIKey is XABIBRYKAPFTSL-GMUIIQOCSA-N. The full InChI is InChI=1S/C28H29N5O8.ClH/c1-33-19-10-7-11-20(23(19)32-27(33)29)41-24-21(38-2)12-17(13-22(24)39-3)25(34)30-14-18(26(35)36)31-28(37)40-15-16-8-5-4-6-9-16;/h4-13,18H,14-15H2,1-3H3,(H2,29,32)(H,30,34)(H,31,37)(H,35,36);1H/t18-;/m1./s1.
What are the key properties of (2R)-3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;hydrochloride?
(2R)-3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;hydrochloride has a molecular weight of 600.03 g/mol, XLogP of 3.50, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;hydrochloride is sourced from PubChem (CID 118997127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).