N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide

C27H28N4O4 — CID 5273371

IUPACN-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide
SMILESNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1
InChIInChI=1S/C27H28N4O4/c28-25(33)23(14-17-6-9-21(32)10-7-17)30-27(34)18-8-11-24-22(15-18)29-26(19-12-13-35-16-19)31(24)20-4-2-1-3-5-20/h6-13,15-16,20,23,32H,1-5,14H2,(H2,28,33)(H,30,34)/t23-/m0/s1
InChIKeyPTJZZOFOABOXMY-QHCPKHFHSA-N
MW472.55 g/mol
LogP4.33
Rot. Bonds7

About N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide

N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide (PubChem CID 5273371) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide
PubChem CID5273371
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC NameN-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide
SMILESNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1
InChIInChI=1S/C27H28N4O4/c28-25(33)23(14-17-6-9-21(32)10-7-17)30-27(34)18-8-11-24-22(15-18)29-26(19-12-13-35-16-19)31(24)20-4-2-1-3-5-20/h6-13,15-16,20,23,32H,1-5,14H2,(H2,28,33)(H,30,34)/t23-/m0/s1
InChIKeyPTJZZOFOABOXMY-QHCPKHFHSA-N
XLogP4.33
TPSA123.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide (CID 5273371) is N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide is NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1.
What is the InChIKey of N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide?
The InChIKey is PTJZZOFOABOXMY-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H28N4O4/c28-25(33)23(14-17-6-9-21(32)10-7-17)30-27(34)18-8-11-24-22(15-18)29-26(19-12-13-35-16-19)31(24)20-4-2-1-3-5-20/h6-13,15-16,20,23,32H,1-5,14H2,(H2,28,33)(H,30,34)/t23-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide?
N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 4.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 5273371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).