(2R)-2-amino-N-[(2R)-1-[(2-amino-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide

C21H26N6O2 — CID 156851596

IUPAC(2R)-2-amino-N-[(2R)-1-[(2-amino-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide
SMILESC[C@@H](NC(=O)[C@H](N)CCc1ccccc1)C(=O)NCc1ccc2nc(N)[nH]c2c1
InChIInChI=1S/C21H26N6O2/c1-13(25-20(29)16(22)9-7-14-5-3-2-4-6-14)19(28)24-12-15-8-10-17-18(11-15)27-21(23)26-17/h2-6,8,10-11,13,16H,7,9,12,22H2,1H3,(H,24,28)(H,25,29)(H3,23,26,27)/t13-,16-/m1/s1
InChIKeyCTUBJYUKYPOEQX-CZUORRHYSA-N
MW394.48 g/mol
LogP1.23
Rot. Bonds8

About (2R)-2-amino-N-[(2R)-1-[(2-amino-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide

(2R)-2-amino-N-[(2R)-1-[(2-amino-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide (PubChem CID 156851596) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is (2R)-2-amino-N-[(2R)-1-[(2-amino-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[(2R)-1-[(2-amino-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide
PubChem CID156851596
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name(2R)-2-amino-N-[(2R)-1-[(2-amino-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide
SMILESC[C@@H](NC(=O)[C@H](N)CCc1ccccc1)C(=O)NCc1ccc2nc(N)[nH]c2c1
InChIInChI=1S/C21H26N6O2/c1-13(25-20(29)16(22)9-7-14-5-3-2-4-6-14)19(28)24-12-15-8-10-17-18(11-15)27-21(23)26-17/h2-6,8,10-11,13,16H,7,9,12,22H2,1H3,(H,24,28)(H,25,29)(H3,23,26,27)/t13-,16-/m1/s1
InChIKeyCTUBJYUKYPOEQX-CZUORRHYSA-N
XLogP1.23
TPSA138.92 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 51.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(2R)-N-[(2S)-1-[(2-amino-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-hydroxypropanamide
CID 10277117
2-amino-N-[1-[(4-aminoquinazolin-7-yl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide
CID 175130652
(2R)-2-amino-N-[(2S)-1-[(2-amino-4-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride
CID 156653750
(2R)-2-amino-N-[(2S)-1-[[6-(aminomethyl)-3-pyridinyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride
CID 156653759
(2R)-2-[(2-amino-4-phenylbutanoyl)amino]propanoic acid
CID 104984248
(2R)-2-amino-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-4-methylpentanamide
CID 15296843
2-amino-4-phenyl-N-propan-2-ylbutanamide
CID 114924577
(2S)-2-methoxy-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]-2-phenylacetamide
CID 99995565
[(2R)-1-[[(2S)-1-[(4-aminoquinazolin-7-yl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] carbamate
CID 175136317
benzyl (2S)-2-[2-[[(2S)-2-amino-4-phenylbutanoyl]amino]propanoylamino]-3-phenylpropanoate
CID 144576469
2-amino-4-[(2-methyl-3H-benzimidazol-5-yl)methylamino]butanoic acid
CID 115241223
(2R)-2-amino-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-4-phenylbutanamide
CID 167606021

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(2R)-1-[(2-amino-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide?
The IUPAC name of (2R)-2-amino-N-[(2R)-1-[(2-amino-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide (CID 156851596) is (2R)-2-amino-N-[(2R)-1-[(2-amino-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide.
What is the SMILES notation for (2R)-2-amino-N-[(2R)-1-[(2-amino-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide?
The canonical SMILES for (2R)-2-amino-N-[(2R)-1-[(2-amino-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide is C[C@@H](NC(=O)[C@H](N)CCc1ccccc1)C(=O)NCc1ccc2nc(N)[nH]c2c1.
What is the InChIKey of (2R)-2-amino-N-[(2R)-1-[(2-amino-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide?
The InChIKey is CTUBJYUKYPOEQX-CZUORRHYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-13(25-20(29)16(22)9-7-14-5-3-2-4-6-14)19(28)24-12-15-8-10-17-18(11-15)27-21(23)26-17/h2-6,8,10-11,13,16H,7,9,12,22H2,1H3,(H,24,28)(H,25,29)(H3,23,26,27)/t13-,16-/m1/s1.
What are the key properties of (2R)-2-amino-N-[(2R)-1-[(2-amino-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide?
(2R)-2-amino-N-[(2R)-1-[(2-amino-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide has a molecular weight of 394.48 g/mol, XLogP of 1.23, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[(2R)-1-[(2-amino-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide is sourced from PubChem (CID 156851596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).