(2S)-2-[[(2S)-2-[(2-cyclohexylacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-methylbutanamide

C31H41N3O6 — CID 154731926

IUPAC(2S)-2-[[(2S)-2-[(2-cyclohexylacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-methylbutanamide
SMILESCC(C)[C@@H](C(N)=O)N(C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CC1CCCCC1)C(C=O)Cc1ccc(O)cc1
InChIInChI=1S/C31H41N3O6/c1-20(2)29(30(32)39)34(24(19-35)16-22-8-12-25(36)13-9-22)31(40)27(17-23-10-14-26(37)15-11-23)33-28(38)18-21-6-4-3-5-7-21/h8-15,19-21,24,27,29,36-37H,3-7,16-18H2,1-2H3,(H2,32,39)(H,33,38)/t24?,27-,29-/m0/s1
InChIKeyOHEAMPJRQIBBHO-TXJYOHDVSA-N
MW551.68 g/mol
LogP3.24
Rot. Bonds13

About (2S)-2-[[(2S)-2-[(2-cyclohexylacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-methylbutanamide

(2S)-2-[[(2S)-2-[(2-cyclohexylacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-methylbutanamide (PubChem CID 154731926) has the molecular formula C31H41N3O6 and a molecular weight of 551.68 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(2-cyclohexylacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[(2-cyclohexylacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-methylbutanamide
PubChem CID154731926
Molecular FormulaC31H41N3O6
Molecular Weight551.68 g/mol
Exact Mass551.30
IUPAC Name(2S)-2-[[(2S)-2-[(2-cyclohexylacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-methylbutanamide
SMILESCC(C)[C@@H](C(N)=O)N(C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CC1CCCCC1)C(C=O)Cc1ccc(O)cc1
InChIInChI=1S/C31H41N3O6/c1-20(2)29(30(32)39)34(24(19-35)16-22-8-12-25(36)13-9-22)31(40)27(17-23-10-14-26(37)15-11-23)33-28(38)18-21-6-4-3-5-7-21/h8-15,19-21,24,27,29,36-37H,3-7,16-18H2,1-2H3,(H2,32,39)(H,33,38)/t24?,27-,29-/m0/s1
InChIKeyOHEAMPJRQIBBHO-TXJYOHDVSA-N
XLogP3.24
TPSA150.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.68
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-[(2-cyclohexylacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-methylbutanamide with MolForge

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Related Compounds

2-[(2-cyclohexylacetyl)amino]-3-phenylpropanamide
CID 48735757
2-[(2-cyclopentylacetyl)amino]-3-phenylpropanoic acid
CID 16772049
(2S)-2-[(2-cyclopentylacetyl)amino]-N-(1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-(4-hydroxyphenyl)propanamide
CID 22984264
(2S)-2-(cyclooctylcarbamoylamino)-3-(4-hydroxyphenyl)propanamide
CID 119074984
(2R)-2-amino-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-cyclopropylpropanamide
CID 155214747
N-[1-[4-(aminomethyl)phenyl]ethyl]-2-cyclobutylacetamide
CID 103161396
2-amino-N-[1-(4-hydroxyphenyl)-3-oxobutan-2-yl]acetamide
CID 18682976
tert-butyl 4-[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 134355763
N-cyclohexylcyclohexanamine;(2S)-2-formamido-3-(4-hydroxyphenyl)propanoic acid
CID 71352551
methyl 2-cyclohexyl-2-[[3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]acetate
CID 91596177
N-[(2S)-1-aminopropan-2-yl]-2-cycloheptylacetamide
CID 120507495
(2S)-N-[1,5-bis(cyclopropylmethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[(2-cyclopentylacetyl)amino]-3-(4-hydroxyphenyl)propanamide
CID 22984263

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(2-cyclohexylacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-methylbutanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[(2-cyclohexylacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-methylbutanamide (CID 154731926) is (2S)-2-[[(2S)-2-[(2-cyclohexylacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[(2-cyclohexylacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[(2-cyclohexylacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-methylbutanamide is CC(C)[C@@H](C(N)=O)N(C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CC1CCCCC1)C(C=O)Cc1ccc(O)cc1.
What is the InChIKey of (2S)-2-[[(2S)-2-[(2-cyclohexylacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-methylbutanamide?
The InChIKey is OHEAMPJRQIBBHO-TXJYOHDVSA-N. The full InChI is InChI=1S/C31H41N3O6/c1-20(2)29(30(32)39)34(24(19-35)16-22-8-12-25(36)13-9-22)31(40)27(17-23-10-14-26(37)15-11-23)33-28(38)18-21-6-4-3-5-7-21/h8-15,19-21,24,27,29,36-37H,3-7,16-18H2,1-2H3,(H2,32,39)(H,33,38)/t24?,27-,29-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[(2-cyclohexylacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-methylbutanamide?
(2S)-2-[[(2S)-2-[(2-cyclohexylacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-methylbutanamide has a molecular weight of 551.68 g/mol, XLogP of 3.24, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[(2-cyclohexylacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-methylbutanamide is sourced from PubChem (CID 154731926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).