3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(5-methylhexylamino)-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide

C30H44N4O3 — CID 10324013

IUPAC3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(5-methylhexylamino)-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
SMILESCCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCCCC(C)C)cc(N2CCCC2=O)c1
InChIInChI=1S/C30H44N4O3/c1-4-32-25-18-24(19-26(20-25)34-16-10-14-29(34)36)30(37)33-27(17-23-12-6-5-7-13-23)28(35)21-31-15-9-8-11-22(2)3/h5-7,12-13,18-20,22,27-28,31-32,35H,4,8-11,14-17,21H2,1-3H3,(H,33,37)/t27-,28+/m0/s1
InChIKeyKDFMFNIYGTUGIZ-WUFINQPMSA-N
MW508.71 g/mol
LogP4.36
Rot. Bonds15

About 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(5-methylhexylamino)-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide

3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(5-methylhexylamino)-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 10324013) has the molecular formula C30H44N4O3 and a molecular weight of 508.71 g/mol. Its IUPAC name is 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(5-methylhexylamino)-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

Compound Name3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(5-methylhexylamino)-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
PubChem CID10324013
Molecular FormulaC30H44N4O3
Molecular Weight508.71 g/mol
Exact Mass508.34
IUPAC Name3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(5-methylhexylamino)-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
SMILESCCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCCCC(C)C)cc(N2CCCC2=O)c1
InChIInChI=1S/C30H44N4O3/c1-4-32-25-18-24(19-26(20-25)34-16-10-14-29(34)36)30(37)33-27(17-23-12-6-5-7-13-23)28(35)21-31-15-9-8-11-22(2)3/h5-7,12-13,18-20,22,27-28,31-32,35H,4,8-11,14-17,21H2,1-3H3,(H,33,37)/t27-,28+/m0/s1
InChIKeyKDFMFNIYGTUGIZ-WUFINQPMSA-N
XLogP4.36
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.71
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-acetylphenyl)-1-[3-[(2R,4S)-2-[(1S)-1-hydroxypropyl]-4-(phenylmethyl)piperidin-1-yl]propyl]urea
CID 9868459
N-[(1s,2r)-1-Benzyl-3-(Cyclohexylamino)-2-Hydroxypropyl]-3-(Ethylamino)-5-(2-Oxopyrrolidin-1-Yl)benzamide
CID 9983140
N-[(1s,2r)-1-Benzyl-2-Hydroxy-3-{[3-(Trifluoromethyl)benzyl]amino}propyl]-3-(Ethylamino)-5-(2-Oxopyrrolidin-1-Yl)benzamide
CID 10008157
N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxo-1$l^{6},2-thiazinan-2-yl)-5-(ethylamino)benzamide
CID 24878893
N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxo-1$l^{6},2-thiazinan-2-yl)-5-(ethylamino)benzamide
CID 24878895
N-[(2S,3R)-4-[(2,6-dimethylheptan-2-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxo-1$l^{6},2-thiazinan-2-yl)-5-(ethylamino)benzamide
CID 24878897
N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxo-1$l^{6},2-thiazinan-2-yl)-5-(ethylamino)benzamide
CID 24878946
3-(1,1-dioxo-1$l^{6},2-thiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]benzamide
CID 24878948
N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
CID 24882338
Hydroxyethylamine derivative, 4
CID 44143257
Hydroxyethylamine derivative, 7
CID 44143258
1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-[(dimethylsulfamoyl)(methyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 11410903

Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(5-methylhexylamino)-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide?
The IUPAC name of 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(5-methylhexylamino)-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide (CID 10324013) is 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(5-methylhexylamino)-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide.
What is the SMILES notation for 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(5-methylhexylamino)-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide?
The canonical SMILES for 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(5-methylhexylamino)-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide is CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCCCC(C)C)cc(N2CCCC2=O)c1.
What is the InChIKey of 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(5-methylhexylamino)-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide?
The InChIKey is KDFMFNIYGTUGIZ-WUFINQPMSA-N. The full InChI is InChI=1S/C30H44N4O3/c1-4-32-25-18-24(19-26(20-25)34-16-10-14-29(34)36)30(37)33-27(17-23-12-6-5-7-13-23)28(35)21-31-15-9-8-11-22(2)3/h5-7,12-13,18-20,22,27-28,31-32,35H,4,8-11,14-17,21H2,1-3H3,(H,33,37)/t27-,28+/m0/s1.
What are the key properties of 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(5-methylhexylamino)-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide?
3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(5-methylhexylamino)-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 508.71 g/mol, XLogP of 4.36, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(5-methylhexylamino)-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 10324013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).