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

C32H36N4O4 — CID 69360050

IUPACN-[(2S,3S)-4-(1-benzofuran-2-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
SMILESCCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCc2cc3ccccc3o2)cc(N2CCCC2=O)c1
InChIInChI=1S/C32H36N4O4/c1-2-34-25-16-24(17-26(19-25)36-14-8-13-31(36)38)32(39)35-28(15-22-9-4-3-5-10-22)29(37)21-33-20-27-18-23-11-6-7-12-30(23)40-27/h3-7,9-12,16-19,28-29,33-34,37H,2,8,13-15,20-21H2,1H3,(H,35,39)/t28-,29-/m0/s1
InChIKeyXUCNHWJHINCOPO-VMPREFPWSA-N
MW540.66 g/mol
LogP4.48
Rot. Bonds12

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

N-[(2S,3S)-4-(1-benzofuran-2-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 69360050) has the molecular formula C32H36N4O4 and a molecular weight of 540.66 g/mol. Its IUPAC name is N-[(2S,3S)-4-(1-benzofuran-2-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

Compound NameN-[(2S,3S)-4-(1-benzofuran-2-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
PubChem CID69360050
Molecular FormulaC32H36N4O4
Molecular Weight540.66 g/mol
Exact Mass540.27
IUPAC NameN-[(2S,3S)-4-(1-benzofuran-2-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
SMILESCCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCc2cc3ccccc3o2)cc(N2CCCC2=O)c1
InChIInChI=1S/C32H36N4O4/c1-2-34-25-16-24(17-26(19-25)36-14-8-13-31(36)38)32(39)35-28(15-22-9-4-3-5-10-22)29(37)21-33-20-27-18-23-11-6-7-12-30(23)40-27/h3-7,9-12,16-19,28-29,33-34,37H,2,8,13-15,20-21H2,1H3,(H,35,39)/t28-,29-/m0/s1
InChIKeyXUCNHWJHINCOPO-VMPREFPWSA-N
XLogP4.48
TPSA106.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-(ethylamino)-N-[(2S,3R)-4-(furan-2-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 10480736
3-(ethylamino)-N-[3-hydroxy-4-[(5-methylthiophen-2-yl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 69374140
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
N-[(2S,3R)-4-(tert-butylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
CID 69357968
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-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-4-[(2-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 10369729
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-amino-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
CID 69357614
3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(quinolin-4-ylmethylamino)butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 10076288

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-4-(1-benzofuran-2-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide?
The IUPAC name of N-[(2S,3S)-4-(1-benzofuran-2-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide (CID 69360050) is N-[(2S,3S)-4-(1-benzofuran-2-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide.
What is the SMILES notation for N-[(2S,3S)-4-(1-benzofuran-2-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide?
The canonical SMILES for N-[(2S,3S)-4-(1-benzofuran-2-ylmethylamino)-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)CNCc2cc3ccccc3o2)cc(N2CCCC2=O)c1.
What is the InChIKey of N-[(2S,3S)-4-(1-benzofuran-2-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide?
The InChIKey is XUCNHWJHINCOPO-VMPREFPWSA-N. The full InChI is InChI=1S/C32H36N4O4/c1-2-34-25-16-24(17-26(19-25)36-14-8-13-31(36)38)32(39)35-28(15-22-9-4-3-5-10-22)29(37)21-33-20-27-18-23-11-6-7-12-30(23)40-27/h3-7,9-12,16-19,28-29,33-34,37H,2,8,13-15,20-21H2,1H3,(H,35,39)/t28-,29-/m0/s1.
What are the key properties of N-[(2S,3S)-4-(1-benzofuran-2-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide?
N-[(2S,3S)-4-(1-benzofuran-2-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 540.66 g/mol, XLogP of 4.48, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-4-(1-benzofuran-2-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 69360050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).