N-[(1S,2R)-3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylbenzamide

C27H29N5O3 — CID 24798295

IUPACN-[(1S,2R)-3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)N[C@@H](c2ccccc2)[C@@H](O)C(=O)Nc2ccc3nc(N)[nH]c3c2)cc1
InChIInChI=1S/C27H29N5O3/c1-27(2,3)18-11-9-17(10-12-18)24(34)32-22(16-7-5-4-6-8-16)23(33)25(35)29-19-13-14-20-21(15-19)31-26(28)30-20/h4-15,22-23,33H,1-3H3,(H,29,35)(H,32,34)(H3,28,30,31)/t22-,23+/m0/s1
InChIKeyUHZSROCZXBXCKE-XZOQPEGZSA-N
MW471.56 g/mol
LogP3.91
Rot. Bonds6

About N-[(1S,2R)-3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylbenzamide

N-[(1S,2R)-3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylbenzamide (PubChem CID 24798295) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is N-[(1S,2R)-3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[(1S,2R)-3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylbenzamide
PubChem CID24798295
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC NameN-[(1S,2R)-3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)N[C@@H](c2ccccc2)[C@@H](O)C(=O)Nc2ccc3nc(N)[nH]c3c2)cc1
InChIInChI=1S/C27H29N5O3/c1-27(2,3)18-11-9-17(10-12-18)24(34)32-22(16-7-5-4-6-8-16)23(33)25(35)29-19-13-14-20-21(15-19)31-26(28)30-20/h4-15,22-23,33H,1-3H3,(H,29,35)(H,32,34)(H3,28,30,31)/t22-,23+/m0/s1
InChIKeyUHZSROCZXBXCKE-XZOQPEGZSA-N
XLogP3.91
TPSA133.13 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S,2R)-3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylbenzamide;2,2,2-trifluoroacetic acid
CID 24798294
N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-pyridin-3-ylbenzamide
CID 66658182
N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-4-propan-2-ylbenzamide
CID 66658202
N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]quinoline-2-carboxamide
CID 66658376
N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-5-methyl-1H-indole-2-carboxamide
CID 24797309
N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-5-methoxy-1H-indole-2-carboxamide
CID 24798659
(6-methoxynaphthalen-2-yl) N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]carbamate
CID 91448387
N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-1-(2-methoxyphenyl)-3-oxopropyl]-4-(diethylamino)benzamide
CID 66658636
N-[3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]benzamide
CID 24797842
(2S,3S)-N-(2-amino-3H-benzimidazol-5-yl)-N'-(4-fluorophenyl)-2,3-dihydroxybutanediamide;2,2,2-trifluoroacetic acid
CID 159792659
ethyl (2S,3S)-3-[(4-tert-butylbenzoyl)amino]-2-hydroxy-3-phenylpropanoate
CID 163362379
[4-[(3-benzamido-2-hydroxy-3-phenylpropanoyl)amino]phenyl]methyl-tert-butylcarbamic acid
CID 66658222

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylbenzamide?
The IUPAC name of N-[(1S,2R)-3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylbenzamide (CID 24798295) is N-[(1S,2R)-3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[(1S,2R)-3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[(1S,2R)-3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)N[C@@H](c2ccccc2)[C@@H](O)C(=O)Nc2ccc3nc(N)[nH]c3c2)cc1.
What is the InChIKey of N-[(1S,2R)-3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylbenzamide?
The InChIKey is UHZSROCZXBXCKE-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-27(2,3)18-11-9-17(10-12-18)24(34)32-22(16-7-5-4-6-8-16)23(33)25(35)29-19-13-14-20-21(15-19)31-26(28)30-20/h4-15,22-23,33H,1-3H3,(H,29,35)(H,32,34)(H3,28,30,31)/t22-,23+/m0/s1.
What are the key properties of N-[(1S,2R)-3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylbenzamide?
N-[(1S,2R)-3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylbenzamide has a molecular weight of 471.56 g/mol, XLogP of 3.91, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylbenzamide is sourced from PubChem (CID 24798295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).