3-N-[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]-1-N,5-N-bis[(2S)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]cyclohexane-1,3,5-tricarboxamide

C48H66N6O12 — CID 142830946

IUPAC3-N-[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]-1-N,5-N-bis[(2S)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]cyclohexane-1,3,5-tricarboxamide
SMILESO=C(NC(Cc1ccccc1)C(=O)NCCOCCO)C1CC(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCOCCO)CC(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCOCCO)C1
InChIInChI=1S/C48H66N6O12/c55-19-25-64-22-16-49-46(61)40(28-34-10-4-1-5-11-34)52-43(58)37-31-38(44(59)53-41(29-35-12-6-2-7-13-35)47(62)50-17-23-65-26-20-56)33-39(32-37)45(60)54-42(30-36-14-8-3-9-15-36)48(63)51-18-24-66-27-21-57/h1-15,37-42,55-57H,16-33H2,(H,49,61)(H,50,62)(H,51,63)(H,52,58)(H,53,59)(H,54,60)/t37?,38?,39?,40-,41-,42?/m0/s1
InChIKeyCGMCTWZFDWRRMY-XNIIQXFDSA-N
MW919.09 g/mol
LogP-0.42
Rot. Bonds30

About 3-N-[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]-1-N,5-N-bis[(2S)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]cyclohexane-1,3,5-tricarboxamide

3-N-[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]-1-N,5-N-bis[(2S)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]cyclohexane-1,3,5-tricarboxamide (PubChem CID 142830946) has the molecular formula C48H66N6O12 and a molecular weight of 919.09 g/mol. Its IUPAC name is 3-N-[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]-1-N,5-N-bis[(2S)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]cyclohexane-1,3,5-tricarboxamide.

Molecular Properties

Compound Name3-N-[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]-1-N,5-N-bis[(2S)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]cyclohexane-1,3,5-tricarboxamide
PubChem CID142830946
Molecular FormulaC48H66N6O12
Molecular Weight919.09 g/mol
Exact Mass918.47
IUPAC Name3-N-[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]-1-N,5-N-bis[(2S)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]cyclohexane-1,3,5-tricarboxamide
SMILESO=C(NC(Cc1ccccc1)C(=O)NCCOCCO)C1CC(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCOCCO)CC(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCOCCO)C1
InChIInChI=1S/C48H66N6O12/c55-19-25-64-22-16-49-46(61)40(28-34-10-4-1-5-11-34)52-43(58)37-31-38(44(59)53-41(29-35-12-6-2-7-13-35)47(62)50-17-23-65-26-20-56)33-39(32-37)45(60)54-42(30-36-14-8-3-9-15-36)48(63)51-18-24-66-27-21-57/h1-15,37-42,55-57H,16-33H2,(H,49,61)(H,50,62)(H,51,63)(H,52,58)(H,53,59)(H,54,60)/t37?,38?,39?,40-,41-,42?/m0/s1
InChIKeyCGMCTWZFDWRRMY-XNIIQXFDSA-N
XLogP-0.42
TPSA262.98 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.09
LogP ≤ 5-0.42
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-N-[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]-1-N,5-N-bis[(2S)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]cyclohexane-1,3,5-tricarboxamide with MolForge

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Related Compounds

5-[[(2S)-1-(heptylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid
CID 143048112
(2S)-2-amino-N-[2-(2-hydroxyethoxy)ethyl]-3-phenylpropanamide
CID 61275037
N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 54773713
N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]cyclohexanecarboxamide
CID 7064689
[4-[[[(2S)-2-[[3,5-bis[[(2S)-1-[(4-boronophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]methyl]phenyl]boronic acid
CID 59129602
octyl 2-[[3-[(1-octoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5-[[(2S)-1-octoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoate
CID 59129614
N-[(2R)-1-[2-[2-[2-[[(2R)-2-[(2,3-dihydroxybenzoyl)amino]-3-phenylpropanoyl]amino]ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydroxybenzamide
CID 46211305
(2S)-2-amino-N-[3-(2-hydroxyethoxy)propyl]-3-phenylpropanamide
CID 106310662
(2S)-2-[3-[2-(2-hydroxyethoxy)ethylamino]butanoylamino]-3-phenylpropanoic acid
CID 56645626
(2S)-N-[2-(2-aminoethoxy)ethyl]-3-phenyl-2-[3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]propanoylamino]propanamide;hydrochloride
CID 11663236
(2S,3S)-3-[[(2S)-1-(3-ethoxypropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 22878435
4-[[(2S)-1-(2-methoxyethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122024254

Frequently Asked Questions

What is the IUPAC name of 3-N-[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]-1-N,5-N-bis[(2S)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]cyclohexane-1,3,5-tricarboxamide?
The IUPAC name of 3-N-[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]-1-N,5-N-bis[(2S)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]cyclohexane-1,3,5-tricarboxamide (CID 142830946) is 3-N-[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]-1-N,5-N-bis[(2S)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]cyclohexane-1,3,5-tricarboxamide.
What is the SMILES notation for 3-N-[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]-1-N,5-N-bis[(2S)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]cyclohexane-1,3,5-tricarboxamide?
The canonical SMILES for 3-N-[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]-1-N,5-N-bis[(2S)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]cyclohexane-1,3,5-tricarboxamide is O=C(NC(Cc1ccccc1)C(=O)NCCOCCO)C1CC(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCOCCO)CC(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCOCCO)C1.
What is the InChIKey of 3-N-[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]-1-N,5-N-bis[(2S)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]cyclohexane-1,3,5-tricarboxamide?
The InChIKey is CGMCTWZFDWRRMY-XNIIQXFDSA-N. The full InChI is InChI=1S/C48H66N6O12/c55-19-25-64-22-16-49-46(61)40(28-34-10-4-1-5-11-34)52-43(58)37-31-38(44(59)53-41(29-35-12-6-2-7-13-35)47(62)50-17-23-65-26-20-56)33-39(32-37)45(60)54-42(30-36-14-8-3-9-15-36)48(63)51-18-24-66-27-21-57/h1-15,37-42,55-57H,16-33H2,(H,49,61)(H,50,62)(H,51,63)(H,52,58)(H,53,59)(H,54,60)/t37?,38?,39?,40-,41-,42?/m0/s1.
What are the key properties of 3-N-[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]-1-N,5-N-bis[(2S)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]cyclohexane-1,3,5-tricarboxamide?
3-N-[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]-1-N,5-N-bis[(2S)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]cyclohexane-1,3,5-tricarboxamide has a molecular weight of 919.09 g/mol, XLogP of -0.42, 30 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]-1-N,5-N-bis[(2S)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]cyclohexane-1,3,5-tricarboxamide is sourced from PubChem (CID 142830946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).