(2S)-3-[4-(carboxymethylamino)phenyl]-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid

C29H30N4O6 — CID 491218

IUPAC(2S)-3-[4-(carboxymethylamino)phenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid
SMILESC1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC=C(C=C4)NCC(=O)O)C(=O)O)N=C2C5=COC=C5
InChIInChI=1S/C29H30N4O6/c34-26(35)16-30-21-9-6-18(7-10-21)14-24(29(37)38)32-28(36)19-8-11-25-23(15-19)31-27(20-12-13-39-17-20)33(25)22-4-2-1-3-5-22/h6-13,15,17,22,24,30H,1-5,14,16H2,(H,32,36)(H,34,35)(H,37,38)/t24-/m0/s1
InChIKeyHYTQLHPKQNHBOW-DEOSSOPVSA-N
MW530.60 g/mol
LogP4.30
Rot. Bonds10

About (2S)-3-[4-(carboxymethylamino)phenyl]-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid

(2S)-3-[4-(carboxymethylamino)phenyl]-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid (PubChem CID 491218) has the molecular formula C29H30N4O6 and a molecular weight of 530.60 g/mol. Its IUPAC name is (2S)-3-[4-(carboxymethylamino)phenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(carboxymethylamino)phenyl]-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid
PubChem CID491218
Molecular FormulaC29H30N4O6
Molecular Weight530.60 g/mol
Exact Mass530.22
IUPAC Name(2S)-3-[4-(carboxymethylamino)phenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid
SMILESC1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC=C(C=C4)NCC(=O)O)C(=O)O)N=C2C5=COC=C5
InChIInChI=1S/C29H30N4O6/c34-26(35)16-30-21-9-6-18(7-10-21)14-24(29(37)38)32-28(36)19-8-11-25-23(15-19)31-27(20-12-13-39-17-20)33(25)22-4-2-1-3-5-22/h6-13,15,17,22,24,30H,1-5,14,16H2,(H,32,36)(H,34,35)(H,37,38)/t24-/m0/s1
InChIKeyHYTQLHPKQNHBOW-DEOSSOPVSA-N
XLogP4.30
TPSA147.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity859

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-3-[4-(carboxymethylamino)phenyl]-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

Mchb-1
CID 44561533
(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 490759
(2S)-3-[5-(carboxymethyloxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 491062
2-[4-(Benzyloxy)phenyl]-1-cyclohexyl-1h-benzimidazole-5-carboxylic acid
CID 491098
methyl (2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate
CID 491127
(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 491128
3-{(S)-2-Carboxy-2-[(1-cyclohexyl-2-furan-3-yl-1H-benzoimidazole-5-carbonyl)-amino]-ethyl}-1H-indole-5-carboxylic acid
CID 491140
(2S)-3-(5-carbamoyl-1H-indol-3-yl)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 491141
(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-2-methyl-1H-indol-3-yl)propanoic acid
CID 491142
(2S)-3-(5-amino-1H-indol-3-yl)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 491145
(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-[5-(oxaloamino)-1H-indol-3-yl]propanoic acid
CID 491146
(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-[5-(methanesulfonamido)-1H-indol-3-yl]propanoic acid
CID 491147

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(carboxymethylamino)phenyl]-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(carboxymethylamino)phenyl]-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid (CID 491218) is (2S)-3-[4-(carboxymethylamino)phenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(carboxymethylamino)phenyl]-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(carboxymethylamino)phenyl]-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid is C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC=C(C=C4)NCC(=O)O)C(=O)O)N=C2C5=COC=C5.
What is the InChIKey of (2S)-3-[4-(carboxymethylamino)phenyl]-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid?
The InChIKey is HYTQLHPKQNHBOW-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H30N4O6/c34-26(35)16-30-21-9-6-18(7-10-21)14-24(29(37)38)32-28(36)19-8-11-25-23(15-19)31-27(20-12-13-39-17-20)33(25)22-4-2-1-3-5-22/h6-13,15,17,22,24,30H,1-5,14,16H2,(H,32,36)(H,34,35)(H,37,38)/t24-/m0/s1.
What are the key properties of (2S)-3-[4-(carboxymethylamino)phenyl]-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid?
(2S)-3-[4-(carboxymethylamino)phenyl]-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid has a molecular weight of 530.60 g/mol, XLogP of 4.30, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(carboxymethylamino)phenyl]-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 491218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).