benzyl (3S)-3-amino-4-[4-chloro-2-[(6-chloro-1H-benzimidazol-2-yl)methyl]anilino]-4-oxobutanoate

C25H22Cl2N4O3 — CID 139915188

IUPACbenzyl (3S)-3-amino-4-[4-chloro-2-[(6-chloro-1H-benzimidazol-2-yl)methyl]anilino]-4-oxobutanoate
SMILESN[C@@H](CC(=O)OCc1ccccc1)C(=O)Nc1ccc(Cl)cc1Cc1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C25H22Cl2N4O3/c26-17-6-8-20(16(10-17)11-23-29-21-9-7-18(27)12-22(21)30-23)31-25(33)19(28)13-24(32)34-14-15-4-2-1-3-5-15/h1-10,12,19H,11,13-14,28H2,(H,29,30)(H,31,33)/t19-/m0/s1
InChIKeyLIYGCUQLYBTSSL-IBGZPJMESA-N
MW497.38 g/mol
LogP4.86
Rot. Bonds8

About benzyl (3S)-3-amino-4-[4-chloro-2-[(6-chloro-1H-benzimidazol-2-yl)methyl]anilino]-4-oxobutanoate

benzyl (3S)-3-amino-4-[4-chloro-2-[(6-chloro-1H-benzimidazol-2-yl)methyl]anilino]-4-oxobutanoate (PubChem CID 139915188) has the molecular formula C25H22Cl2N4O3 and a molecular weight of 497.38 g/mol. Its IUPAC name is benzyl (3S)-3-amino-4-[4-chloro-2-[(6-chloro-1H-benzimidazol-2-yl)methyl]anilino]-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-amino-4-[4-chloro-2-[(6-chloro-1H-benzimidazol-2-yl)methyl]anilino]-4-oxobutanoate
PubChem CID139915188
Molecular FormulaC25H22Cl2N4O3
Molecular Weight497.38 g/mol
Exact Mass496.11
IUPAC Namebenzyl (3S)-3-amino-4-[4-chloro-2-[(6-chloro-1H-benzimidazol-2-yl)methyl]anilino]-4-oxobutanoate
SMILESN[C@@H](CC(=O)OCc1ccccc1)C(=O)Nc1ccc(Cl)cc1Cc1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C25H22Cl2N4O3/c26-17-6-8-20(16(10-17)11-23-29-21-9-7-18(27)12-22(21)30-23)31-25(33)19(28)13-24(32)34-14-15-4-2-1-3-5-15/h1-10,12,19H,11,13-14,28H2,(H,29,30)(H,31,33)/t19-/m0/s1
InChIKeyLIYGCUQLYBTSSL-IBGZPJMESA-N
XLogP4.86
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.38
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-amino-4-[4-chloro-2-[(6-chloro-1H-benzimidazol-2-yl)methyl]anilino]-4-oxobutanoate?
The IUPAC name of benzyl (3S)-3-amino-4-[4-chloro-2-[(6-chloro-1H-benzimidazol-2-yl)methyl]anilino]-4-oxobutanoate (CID 139915188) is benzyl (3S)-3-amino-4-[4-chloro-2-[(6-chloro-1H-benzimidazol-2-yl)methyl]anilino]-4-oxobutanoate.
What is the SMILES notation for benzyl (3S)-3-amino-4-[4-chloro-2-[(6-chloro-1H-benzimidazol-2-yl)methyl]anilino]-4-oxobutanoate?
The canonical SMILES for benzyl (3S)-3-amino-4-[4-chloro-2-[(6-chloro-1H-benzimidazol-2-yl)methyl]anilino]-4-oxobutanoate is N[C@@H](CC(=O)OCc1ccccc1)C(=O)Nc1ccc(Cl)cc1Cc1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of benzyl (3S)-3-amino-4-[4-chloro-2-[(6-chloro-1H-benzimidazol-2-yl)methyl]anilino]-4-oxobutanoate?
The InChIKey is LIYGCUQLYBTSSL-IBGZPJMESA-N. The full InChI is InChI=1S/C25H22Cl2N4O3/c26-17-6-8-20(16(10-17)11-23-29-21-9-7-18(27)12-22(21)30-23)31-25(33)19(28)13-24(32)34-14-15-4-2-1-3-5-15/h1-10,12,19H,11,13-14,28H2,(H,29,30)(H,31,33)/t19-/m0/s1.
What are the key properties of benzyl (3S)-3-amino-4-[4-chloro-2-[(6-chloro-1H-benzimidazol-2-yl)methyl]anilino]-4-oxobutanoate?
benzyl (3S)-3-amino-4-[4-chloro-2-[(6-chloro-1H-benzimidazol-2-yl)methyl]anilino]-4-oxobutanoate has a molecular weight of 497.38 g/mol, XLogP of 4.86, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-amino-4-[4-chloro-2-[(6-chloro-1H-benzimidazol-2-yl)methyl]anilino]-4-oxobutanoate is sourced from PubChem (CID 139915188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).