(2R)-2-[[2-[[6-(aminomethyl)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid

C28H25N7O3 — CID 54108140

IUPAC(2R)-2-[[2-[[6-(aminomethyl)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESNCc1ccc2nc(Cc3nc4ccc(C(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)O)cc4[nH]3)[nH]c2c1
InChIInChI=1S/C28H25N7O3/c29-13-15-5-7-20-22(9-15)33-25(31-20)12-26-32-21-8-6-16(10-23(21)34-26)27(36)35-24(28(37)38)11-17-14-30-19-4-2-1-3-18(17)19/h1-10,14,24,30H,11-13,29H2,(H,31,33)(H,32,34)(H,35,36)(H,37,38)/t24-/m1/s1
InChIKeyNFFCOELLKCXOEN-XMMPIXPASA-N
MW507.55 g/mol
LogP3.40
Rot. Bonds8

About (2R)-2-[[2-[[6-(aminomethyl)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2R)-2-[[2-[[6-(aminomethyl)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 54108140) has the molecular formula C28H25N7O3 and a molecular weight of 507.55 g/mol. Its IUPAC name is (2R)-2-[[2-[[6-(aminomethyl)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[[6-(aminomethyl)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID54108140
Molecular FormulaC28H25N7O3
Molecular Weight507.55 g/mol
Exact Mass507.20
IUPAC Name(2R)-2-[[2-[[6-(aminomethyl)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESNCc1ccc2nc(Cc3nc4ccc(C(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)O)cc4[nH]3)[nH]c2c1
InChIInChI=1S/C28H25N7O3/c29-13-15-5-7-20-22(9-15)33-25(31-20)12-26-32-21-8-6-16(10-23(21)34-26)27(36)35-24(28(37)38)11-17-14-30-19-4-2-1-3-18(17)19/h1-10,14,24,30H,11-13,29H2,(H,31,33)(H,32,34)(H,35,36)(H,37,38)/t24-/m1/s1
InChIKeyNFFCOELLKCXOEN-XMMPIXPASA-N
XLogP3.40
TPSA165.57 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.55
LogP ≤ 53.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[2-[[6-(aminomethyl)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 7303855
N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]benzamide
CID 59929836
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
methyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate
CID 2451124
(2S)-2-[[3-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 6999230
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
(2R)-3-(1H-indol-3-yl)-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]propanoic acid
CID 125149862
(2R)-2-[(5-chlorofuran-2-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 124705268
6-amino-2-[[3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoyl]amino]hexanoic acid
CID 18379932
3-(1H-indol-3-yl)-2-[(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]propanoic acid
CID 119201550
2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18221172
N-[1-(1H-benzimidazol-2-yl)-2-(1H-indol-3-yl)ethyl]benzamide
CID 3582836

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[[6-(aminomethyl)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-[[2-[[6-(aminomethyl)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 54108140) is (2R)-2-[[2-[[6-(aminomethyl)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[[2-[[6-(aminomethyl)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-[[2-[[6-(aminomethyl)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is NCc1ccc2nc(Cc3nc4ccc(C(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)O)cc4[nH]3)[nH]c2c1.
What is the InChIKey of (2R)-2-[[2-[[6-(aminomethyl)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is NFFCOELLKCXOEN-XMMPIXPASA-N. The full InChI is InChI=1S/C28H25N7O3/c29-13-15-5-7-20-22(9-15)33-25(31-20)12-26-32-21-8-6-16(10-23(21)34-26)27(36)35-24(28(37)38)11-17-14-30-19-4-2-1-3-18(17)19/h1-10,14,24,30H,11-13,29H2,(H,31,33)(H,32,34)(H,35,36)(H,37,38)/t24-/m1/s1.
What are the key properties of (2R)-2-[[2-[[6-(aminomethyl)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2R)-2-[[2-[[6-(aminomethyl)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 507.55 g/mol, XLogP of 3.40, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[[6-(aminomethyl)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 54108140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).