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

C34H41N5O5 — CID 24906157

IUPACtrans-(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
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCC[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C34H41N5O5/c35-27(19-24-15-17-25(40)18-16-24)33(43)37-28-14-8-7-13-26(28)32(42)39-30(21-23-11-5-2-6-12-23)34(44)38-29(31(36)41)20-22-9-3-1-4-10-22/h1-6,9-12,15-18,26-30,40H,7-8,13-14,19-21,35H2,(H2,36,41)(H,37,43)(H,38,44)(H,39,42)/t26-,27-,28-,29-,30-/m0/s1
InChIKeyZWSMYALLYGLVNZ-IIZANFQQSA-N
MW599.73 g/mol
LogP1.88
Rot. Bonds13

About 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

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 (PubChem CID 24906157) has the molecular formula C34H41N5O5 and a molecular weight of 599.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrans-(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
PubChem CID24906157
Molecular FormulaC34H41N5O5
Molecular Weight599.73 g/mol
Exact Mass599.31
IUPAC Nametrans-(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
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCC[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C34H41N5O5/c35-27(19-24-15-17-25(40)18-16-24)33(43)37-28-14-8-7-13-26(28)32(42)39-30(21-23-11-5-2-6-12-23)34(44)38-29(31(36)41)20-22-9-3-1-4-10-22/h1-6,9-12,15-18,26-30,40H,7-8,13-14,19-21,35H2,(H2,36,41)(H,37,43)(H,38,44)(H,39,42)/t26-,27-,28-,29-,30-/m0/s1
InChIKeyZWSMYALLYGLVNZ-IIZANFQQSA-N
XLogP1.88
TPSA176.64 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.73
LogP ≤ 51.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
cis-(1S,2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexane-1-carboxamide
CID 24906019
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
(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
(2S)-6-amino-2-[[2-[[2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoic acid
CID 25028365
(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 25027929
(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 102142469
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18223402
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide
CID 3511221
(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylsulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanamide
CID 71359451
2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]cyclohexane-1-carboxamide
CID 59600017

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCC[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1.
What is the InChIKey of 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?
The InChIKey is ZWSMYALLYGLVNZ-IIZANFQQSA-N. The full InChI is InChI=1S/C34H41N5O5/c35-27(19-24-15-17-25(40)18-16-24)33(43)37-28-14-8-7-13-26(28)32(42)39-30(21-23-11-5-2-6-12-23)34(44)38-29(31(36)41)20-22-9-3-1-4-10-22/h1-6,9-12,15-18,26-30,40H,7-8,13-14,19-21,35H2,(H2,36,41)(H,37,43)(H,38,44)(H,39,42)/t26-,27-,28-,29-,30-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 599.73 g/mol, XLogP of 1.88, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24906157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).