(2R)-N-[(1S)-1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2-(5-thiophen-2-yltetrazol-2-yl)propanamide

C28H24F2N6O2S2 — CID 98106234

IUPAC(2R)-N-[(1S)-1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2-(5-thiophen-2-yltetrazol-2-yl)propanamide
SMILESC[C@H](C(=O)N(Cc1cccs1)[C@H](C(=O)NCc1ccc(F)cc1)c1ccc(F)cc1)n1nnc(-c2cccs2)n1
InChIInChI=1S/C28H24F2N6O2S2/c1-18(36-33-26(32-34-36)24-5-3-15-40-24)28(38)35(17-23-4-2-14-39-23)25(20-8-12-22(30)13-9-20)27(37)31-16-19-6-10-21(29)11-7-19/h2-15,18,25H,16-17H2,1H3,(H,31,37)/t18-,25+/m1/s1
InChIKeyWEAGVKZICHFPRA-CJAUYULYSA-N
MW578.67 g/mol
LogP5.39
Rot. Bonds10

About (2R)-N-[(1S)-1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2-(5-thiophen-2-yltetrazol-2-yl)propanamide

(2R)-N-[(1S)-1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2-(5-thiophen-2-yltetrazol-2-yl)propanamide (PubChem CID 98106234) has the molecular formula C28H24F2N6O2S2 and a molecular weight of 578.67 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2-(5-thiophen-2-yltetrazol-2-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2-(5-thiophen-2-yltetrazol-2-yl)propanamide
PubChem CID98106234
Molecular FormulaC28H24F2N6O2S2
Molecular Weight578.67 g/mol
Exact Mass578.14
IUPAC Name(2R)-N-[(1S)-1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2-(5-thiophen-2-yltetrazol-2-yl)propanamide
SMILESC[C@H](C(=O)N(Cc1cccs1)[C@H](C(=O)NCc1ccc(F)cc1)c1ccc(F)cc1)n1nnc(-c2cccs2)n1
InChIInChI=1S/C28H24F2N6O2S2/c1-18(36-33-26(32-34-36)24-5-3-15-40-24)28(38)35(17-23-4-2-14-39-23)25(20-8-12-22(30)13-9-20)27(37)31-16-19-6-10-21(29)11-7-19/h2-15,18,25H,16-17H2,1H3,(H,31,37)/t18-,25+/m1/s1
InChIKeyWEAGVKZICHFPRA-CJAUYULYSA-N
XLogP5.39
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.67
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2-(5-thiophen-2-yltetrazol-2-yl)propanamide
CID 3207864
(2S)-N-[(4-fluorophenyl)methyl]-2-(4-hydroxyphenyl)-2-(2-methyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide
CID 1144152
N-[(1R)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]-N-(thiophen-2-ylmethyl)furan-2-carboxamide
CID 51686529
N-[2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)pyrazine-2-carboxamide
CID 3188503
2-(4-chloro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-pyridin-4-ylacetamide
CID 23913642
N-benzyl-2-[(4-fluorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-phenylacetamide
CID 3201948
2-[5-(4-bromophenyl)tetrazol-2-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 46647379
2-[cyclohexyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-N-[(4-fluorophenyl)methyl]butanamide
CID 3190262
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
CID 25455730
N-[(1R)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-3-(2,3-dihydroindol-1-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 40901954
2-(5-phenyltetrazol-2-yl)-N-(2-thiophen-2-ylethyl)propanamide
CID 86908769
N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)acetamide
CID 3174605

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2-(5-thiophen-2-yltetrazol-2-yl)propanamide?
The IUPAC name of (2R)-N-[(1S)-1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2-(5-thiophen-2-yltetrazol-2-yl)propanamide (CID 98106234) is (2R)-N-[(1S)-1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2-(5-thiophen-2-yltetrazol-2-yl)propanamide.
What is the SMILES notation for (2R)-N-[(1S)-1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2-(5-thiophen-2-yltetrazol-2-yl)propanamide?
The canonical SMILES for (2R)-N-[(1S)-1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2-(5-thiophen-2-yltetrazol-2-yl)propanamide is C[C@H](C(=O)N(Cc1cccs1)[C@H](C(=O)NCc1ccc(F)cc1)c1ccc(F)cc1)n1nnc(-c2cccs2)n1.
What is the InChIKey of (2R)-N-[(1S)-1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2-(5-thiophen-2-yltetrazol-2-yl)propanamide?
The InChIKey is WEAGVKZICHFPRA-CJAUYULYSA-N. The full InChI is InChI=1S/C28H24F2N6O2S2/c1-18(36-33-26(32-34-36)24-5-3-15-40-24)28(38)35(17-23-4-2-14-39-23)25(20-8-12-22(30)13-9-20)27(37)31-16-19-6-10-21(29)11-7-19/h2-15,18,25H,16-17H2,1H3,(H,31,37)/t18-,25+/m1/s1.
What are the key properties of (2R)-N-[(1S)-1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2-(5-thiophen-2-yltetrazol-2-yl)propanamide?
(2R)-N-[(1S)-1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2-(5-thiophen-2-yltetrazol-2-yl)propanamide has a molecular weight of 578.67 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2-(5-thiophen-2-yltetrazol-2-yl)propanamide is sourced from PubChem (CID 98106234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).