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

C27H38N4O3 — CID 69357968

IUPACN-[(2S,3R)-4-(tert-butylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
SMILESCCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)C)cc(N2CCCC2=O)c1
InChIInChI=1S/C27H38N4O3/c1-5-28-21-15-20(16-22(17-21)31-13-9-12-25(31)33)26(34)30-23(14-19-10-7-6-8-11-19)24(32)18-29-27(2,3)4/h6-8,10-11,15-17,23-24,28-29,32H,5,9,12-14,18H2,1-4H3,(H,30,34)/t23-,24+/m0/s1
InChIKeyUUOVJAYEOKOKAN-BJKOFHAPSA-N
MW466.63 g/mol
LogP3.34
Rot. Bonds10

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

N-[(2S,3R)-4-(tert-butylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 69357968) has the molecular formula C27H38N4O3 and a molecular weight of 466.63 g/mol. Its IUPAC name is N-[(2S,3R)-4-(tert-butylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-(tert-butylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
PubChem CID69357968
Molecular FormulaC27H38N4O3
Molecular Weight466.63 g/mol
Exact Mass466.29
IUPAC NameN-[(2S,3R)-4-(tert-butylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
SMILESCCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)C)cc(N2CCCC2=O)c1
InChIInChI=1S/C27H38N4O3/c1-5-28-21-15-20(16-22(17-21)31-13-9-12-25(31)33)26(34)30-23(14-19-10-7-6-8-11-19)24(32)18-29-27(2,3)4/h6-8,10-11,15-17,23-24,28-29,32H,5,9,12-14,18H2,1-4H3,(H,30,34)/t23-,24+/m0/s1
InChIKeyUUOVJAYEOKOKAN-BJKOFHAPSA-N
XLogP3.34
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S,3S)-4-amino-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
CID 69357614
N-[(2S,3S)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
CID 69359074
3-(ethylamino)-N-[(2S,3R)-4-(furan-2-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 10480736
N-[(2S,3R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
CID 10100607
3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(2-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 10369729
3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 10348155
3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 10008157
3-(ethylamino)-N-[3-hydroxy-4-[(5-methylthiophen-2-yl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 69374140
3-(ethylamino)-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 57484589
3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(4-propan-2-yloxyphenyl)methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 69356453
N-[(2S,3S)-4-[(3-cyanophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
CID 69357643
N-[(2S,3S)-4-(1-benzofuran-2-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
CID 69360050

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-(tert-butylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide?
The IUPAC name of N-[(2S,3R)-4-(tert-butylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide (CID 69357968) is N-[(2S,3R)-4-(tert-butylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide.
What is the SMILES notation for N-[(2S,3R)-4-(tert-butylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide?
The canonical SMILES for N-[(2S,3R)-4-(tert-butylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide is CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)C)cc(N2CCCC2=O)c1.
What is the InChIKey of N-[(2S,3R)-4-(tert-butylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide?
The InChIKey is UUOVJAYEOKOKAN-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H38N4O3/c1-5-28-21-15-20(16-22(17-21)31-13-9-12-25(31)33)26(34)30-23(14-19-10-7-6-8-11-19)24(32)18-29-27(2,3)4/h6-8,10-11,15-17,23-24,28-29,32H,5,9,12-14,18H2,1-4H3,(H,30,34)/t23-,24+/m0/s1.
What are the key properties of N-[(2S,3R)-4-(tert-butylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide?
N-[(2S,3R)-4-(tert-butylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 466.63 g/mol, XLogP of 3.34, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-(tert-butylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 69357968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).