3-[[2-[[2-[[3-(benzylamino)-3-oxopropyl]amino]acetyl]-(3-methylbutyl)amino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide

C36H51N5O5 — CID 102246573

IUPAC3-[[2-[[2-[[3-(benzylamino)-3-oxopropyl]amino]acetyl]-(3-methylbutyl)amino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide
SMILESCC(C)CCN(C(=O)CNCCC(=O)NCc1ccccc1)C(Cc1ccccc1)C(=O)NC(C)C(=O)C(=O)NC1CCCCC1
InChIInChI=1S/C36H51N5O5/c1-26(2)20-22-41(33(43)25-37-21-19-32(42)38-24-29-15-9-5-10-16-29)31(23-28-13-7-4-8-14-28)35(45)39-27(3)34(44)36(46)40-30-17-11-6-12-18-30/h4-5,7-10,13-16,26-27,30-31,37H,6,11-12,17-25H2,1-3H3,(H,38,42)(H,39,45)(H,40,46)
InChIKeyQQHUAGUICFFNCZ-UHFFFAOYSA-N
MW633.83 g/mol
LogP3.29
Rot. Bonds18

About 3-[[2-[[2-[[3-(benzylamino)-3-oxopropyl]amino]acetyl]-(3-methylbutyl)amino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide

3-[[2-[[2-[[3-(benzylamino)-3-oxopropyl]amino]acetyl]-(3-methylbutyl)amino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide (PubChem CID 102246573) has the molecular formula C36H51N5O5 and a molecular weight of 633.83 g/mol. Its IUPAC name is 3-[[2-[[2-[[3-(benzylamino)-3-oxopropyl]amino]acetyl]-(3-methylbutyl)amino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide.

Molecular Properties

Compound Name3-[[2-[[2-[[3-(benzylamino)-3-oxopropyl]amino]acetyl]-(3-methylbutyl)amino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide
PubChem CID102246573
Molecular FormulaC36H51N5O5
Molecular Weight633.83 g/mol
Exact Mass633.39
IUPAC Name3-[[2-[[2-[[3-(benzylamino)-3-oxopropyl]amino]acetyl]-(3-methylbutyl)amino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide
SMILESCC(C)CCN(C(=O)CNCCC(=O)NCc1ccccc1)C(Cc1ccccc1)C(=O)NC(C)C(=O)C(=O)NC1CCCCC1
InChIInChI=1S/C36H51N5O5/c1-26(2)20-22-41(33(43)25-37-21-19-32(42)38-24-29-15-9-5-10-16-29)31(23-28-13-7-4-8-14-28)35(45)39-27(3)34(44)36(46)40-30-17-11-6-12-18-30/h4-5,7-10,13-16,26-27,30-31,37H,6,11-12,17-25H2,1-3H3,(H,38,42)(H,39,45)(H,40,46)
InChIKeyQQHUAGUICFFNCZ-UHFFFAOYSA-N
XLogP3.29
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.83
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[2-[[2-[[3-(benzylamino)-3-oxopropyl]amino]acetyl]-(3-methylbutyl)amino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide with MolForge

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Related Compounds

N-[4-(benzylamino)-3,4-dioxobutan-2-yl]-2-[[2-[[3-(benzylamino)-3-oxopropyl]amino]acetyl]-(3-methylbutyl)amino]-4-methylpentanamide
CID 102246574
3-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]-(3-methylbutyl)amino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide
CID 102246564
3-[[2-[(2-acetamidoacetyl)-benzylamino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide
CID 102246552
3-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]-benzylamino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide
CID 102246560
(2R)-2-[benzyl(3-phenylpropanoyl)amino]-N-cyclohexyl-3-phenylpropanamide
CID 100571887
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 100590102
N-benzyl-N'-cyclohexylpropanediamide
CID 108942512
N-benzyl-2-(cyclohexylcarbamoylamino)propanamide
CID 60573206
N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide
CID 100580796
N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100632468
3-(cyclohexylcarbamoylamino)-N-[2-(dimethylamino)-3-phenylpropyl]propanamide
CID 24640003
(2R)-N-cyclohexyl-2-[[2-(4-methylphenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100589536

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-[[3-(benzylamino)-3-oxopropyl]amino]acetyl]-(3-methylbutyl)amino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide?
The IUPAC name of 3-[[2-[[2-[[3-(benzylamino)-3-oxopropyl]amino]acetyl]-(3-methylbutyl)amino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide (CID 102246573) is 3-[[2-[[2-[[3-(benzylamino)-3-oxopropyl]amino]acetyl]-(3-methylbutyl)amino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide.
What is the SMILES notation for 3-[[2-[[2-[[3-(benzylamino)-3-oxopropyl]amino]acetyl]-(3-methylbutyl)amino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide?
The canonical SMILES for 3-[[2-[[2-[[3-(benzylamino)-3-oxopropyl]amino]acetyl]-(3-methylbutyl)amino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide is CC(C)CCN(C(=O)CNCCC(=O)NCc1ccccc1)C(Cc1ccccc1)C(=O)NC(C)C(=O)C(=O)NC1CCCCC1.
What is the InChIKey of 3-[[2-[[2-[[3-(benzylamino)-3-oxopropyl]amino]acetyl]-(3-methylbutyl)amino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide?
The InChIKey is QQHUAGUICFFNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51N5O5/c1-26(2)20-22-41(33(43)25-37-21-19-32(42)38-24-29-15-9-5-10-16-29)31(23-28-13-7-4-8-14-28)35(45)39-27(3)34(44)36(46)40-30-17-11-6-12-18-30/h4-5,7-10,13-16,26-27,30-31,37H,6,11-12,17-25H2,1-3H3,(H,38,42)(H,39,45)(H,40,46).
What are the key properties of 3-[[2-[[2-[[3-(benzylamino)-3-oxopropyl]amino]acetyl]-(3-methylbutyl)amino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide?
3-[[2-[[2-[[3-(benzylamino)-3-oxopropyl]amino]acetyl]-(3-methylbutyl)amino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide has a molecular weight of 633.83 g/mol, XLogP of 3.29, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-[[3-(benzylamino)-3-oxopropyl]amino]acetyl]-(3-methylbutyl)amino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide is sourced from PubChem (CID 102246573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).