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

C28H34N4O4 — CID 10480736

IUPAC3-(ethylamino)-N-[(2S,3R)-4-(furan-2-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
SMILESCCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccco2)cc(N2CCCC2=O)c1
InChIInChI=1S/C28H34N4O4/c1-2-30-22-15-21(16-23(17-22)32-12-6-11-27(32)34)28(35)31-25(14-20-8-4-3-5-9-20)26(33)19-29-18-24-10-7-13-36-24/h3-5,7-10,13,15-17,25-26,29-30,33H,2,6,11-12,14,18-19H2,1H3,(H,31,35)/t25-,26+/m0/s1
InChIKeyJTNKCGSUQRXZRC-IZZNHLLZSA-N
MW490.60 g/mol
LogP3.33
Rot. Bonds12

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

3-(ethylamino)-N-[(2S,3R)-4-(furan-2-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 10480736) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is 3-(ethylamino)-N-[(2S,3R)-4-(furan-2-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

Compound Name3-(ethylamino)-N-[(2S,3R)-4-(furan-2-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
PubChem CID10480736
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Name3-(ethylamino)-N-[(2S,3R)-4-(furan-2-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
SMILESCCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccco2)cc(N2CCCC2=O)c1
InChIInChI=1S/C28H34N4O4/c1-2-30-22-15-21(16-23(17-22)32-12-6-11-27(32)34)28(35)31-25(14-20-8-4-3-5-9-20)26(33)19-29-18-24-10-7-13-36-24/h3-5,7-10,13,15-17,25-26,29-30,33H,2,6,11-12,14,18-19H2,1H3,(H,31,35)/t25-,26+/m0/s1
InChIKeyJTNKCGSUQRXZRC-IZZNHLLZSA-N
XLogP3.33
TPSA106.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S,3S)-4-(1-benzofuran-2-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
CID 69360050
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-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 10008157
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-[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-(quinolin-4-ylmethylamino)butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 10076288
N-[(2S,3S)-4-[(3-cyanophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
CID 69357643
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-amino-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
CID 69357614

Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-N-[(2S,3R)-4-(furan-2-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide?
The IUPAC name of 3-(ethylamino)-N-[(2S,3R)-4-(furan-2-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide (CID 10480736) is 3-(ethylamino)-N-[(2S,3R)-4-(furan-2-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide.
What is the SMILES notation for 3-(ethylamino)-N-[(2S,3R)-4-(furan-2-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide?
The canonical SMILES for 3-(ethylamino)-N-[(2S,3R)-4-(furan-2-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide is CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccco2)cc(N2CCCC2=O)c1.
What is the InChIKey of 3-(ethylamino)-N-[(2S,3R)-4-(furan-2-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide?
The InChIKey is JTNKCGSUQRXZRC-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-2-30-22-15-21(16-23(17-22)32-12-6-11-27(32)34)28(35)31-25(14-20-8-4-3-5-9-20)26(33)19-29-18-24-10-7-13-36-24/h3-5,7-10,13,15-17,25-26,29-30,33H,2,6,11-12,14,18-19H2,1H3,(H,31,35)/t25-,26+/m0/s1.
What are the key properties of 3-(ethylamino)-N-[(2S,3R)-4-(furan-2-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide?
3-(ethylamino)-N-[(2S,3R)-4-(furan-2-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 490.60 g/mol, XLogP of 3.33, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-N-[(2S,3R)-4-(furan-2-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 10480736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).