2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]cyclohexane-1-carboxamide

C25H36N4O4 — CID 59600017

IUPAC2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]cyclohexane-1-carboxamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1C(=O)NC1CCCCC1C(N)=O
InChIInChI=1S/C25H36N4O4/c1-16(30)27-22(15-17-9-3-2-4-10-17)25(33)29-21-14-8-6-12-19(21)24(32)28-20-13-7-5-11-18(20)23(26)31/h2-4,9-10,18-22H,5-8,11-15H2,1H3,(H2,26,31)(H,27,30)(H,28,32)(H,29,33)/t18?,19?,20?,21?,22-/m0/s1
InChIKeyNXCLKPFIJBPGHL-BLJKDTPWSA-N
MW456.59 g/mol
LogP1.57
Rot. Bonds8

About 2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]cyclohexane-1-carboxamide

2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]cyclohexane-1-carboxamide (PubChem CID 59600017) has the molecular formula C25H36N4O4 and a molecular weight of 456.59 g/mol. Its IUPAC name is 2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]cyclohexane-1-carboxamide
PubChem CID59600017
Molecular FormulaC25H36N4O4
Molecular Weight456.59 g/mol
Exact Mass456.27
IUPAC Name2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]cyclohexane-1-carboxamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1C(=O)NC1CCCCC1C(N)=O
InChIInChI=1S/C25H36N4O4/c1-16(30)27-22(15-17-9-3-2-4-10-17)25(33)29-21-14-8-6-12-19(21)24(32)28-20-13-7-5-11-18(20)23(26)31/h2-4,9-10,18-22H,5-8,11-15H2,1H3,(H2,26,31)(H,27,30)(H,28,32)(H,29,33)/t18?,19?,20?,21?,22-/m0/s1
InChIKeyNXCLKPFIJBPGHL-BLJKDTPWSA-N
XLogP1.57
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]cyclohexane-1-carboxamide with MolForge

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Related Compounds

2-methyl-N-[(2S)-1-[[(1S,2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)-3-phenylpropanoyl]amino]cyclohexyl]amino]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide
CID 101156220
trans-(1S,2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclohexane-1-carboxamide
CID 24906157
cis-(1R,2S)-N-[(2S)-1-[[1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexane-1-carboxamide
CID 53320159
cis-(1R,2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexane-1-carboxamide
CID 51350681
N-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 126009171
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 15923651
(2S)-2-acetamido-3-phenylpropanoic acid;N-cyclohexylcyclohexanamine
CID 71411659
cis-(1S,2R)-2-acetamido-N-[(2R)-6-amino-1-[[(2S)-2-[[(2R)-1-[[(2S)-2-[[(2R)-6-amino-1-[[(2S)-2-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]amino]-1-oxohexan-2-yl]carbamoyl]cyclohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]amino]-1-oxohexan-2-yl]cyclohexane-1-carboxamide
CID 58060914
N-[(2S)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]acetamide
CID 2802422
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
benzyl N-(2-carbamoylcyclohexyl)carbamate
CID 72740883
(1S)-2-acetamido-N-[(2R)-6-amino-1-[[(2S)-2-[[1-[[(2S)-2-[[6-amino-1-[[(2S)-2-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]amino]-1-oxohexan-2-yl]carbamoyl]cyclohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]amino]-1-oxohexan-2-yl]cyclohexane-1-carboxamide;(1S)-2-acetamido-N-[6-amino-1-[[(2S)-2-[[1-[[(2S)-2-[[6-amino-1-[[(2S)-2-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]amino]-1-oxohexan-2-yl]carbamoyl]cyclohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]amino]-1-oxohexan-2-yl]cyclohexane-1-carboxamide;methane
CID 158930383

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]cyclohexane-1-carboxamide?
The IUPAC name of 2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]cyclohexane-1-carboxamide (CID 59600017) is 2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for 2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for 2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]cyclohexane-1-carboxamide is CC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1C(=O)NC1CCCCC1C(N)=O.
What is the InChIKey of 2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]cyclohexane-1-carboxamide?
The InChIKey is NXCLKPFIJBPGHL-BLJKDTPWSA-N. The full InChI is InChI=1S/C25H36N4O4/c1-16(30)27-22(15-17-9-3-2-4-10-17)25(33)29-21-14-8-6-12-19(21)24(32)28-20-13-7-5-11-18(20)23(26)31/h2-4,9-10,18-22H,5-8,11-15H2,1H3,(H2,26,31)(H,27,30)(H,28,32)(H,29,33)/t18?,19?,20?,21?,22-/m0/s1.
What are the key properties of 2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]cyclohexane-1-carboxamide?
2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]cyclohexane-1-carboxamide has a molecular weight of 456.59 g/mol, XLogP of 1.57, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 59600017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).