benzyl N-[4-[4-amino-2-(N-[(2S)-1-amino-1-oxopropan-2-yl]-3,4-difluoroanilino)-1,3-thiazole-5-carbonyl]phenyl]carbamate

C27H23F2N5O4S — CID 167523974

IUPACbenzyl N-[4-[4-amino-2-(N-[(2S)-1-amino-1-oxopropan-2-yl]-3,4-difluoroanilino)-1,3-thiazole-5-carbonyl]phenyl]carbamate
SMILESC[C@@H](C(N)=O)N(c1ccc(F)c(F)c1)c1nc(N)c(C(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)s1
InChIInChI=1S/C27H23F2N5O4S/c1-15(25(31)36)34(19-11-12-20(28)21(29)13-19)26-33-24(30)23(39-26)22(35)17-7-9-18(10-8-17)32-27(37)38-14-16-5-3-2-4-6-16/h2-13,15H,14,30H2,1H3,(H2,31,36)(H,32,37)/t15-/m0/s1
InChIKeyGSERBFLCFYKWGS-HNNXBMFYSA-N
MW551.58 g/mol
LogP5.00
Rot. Bonds9

About benzyl N-[4-[4-amino-2-(N-[(2S)-1-amino-1-oxopropan-2-yl]-3,4-difluoroanilino)-1,3-thiazole-5-carbonyl]phenyl]carbamate

benzyl N-[4-[4-amino-2-(N-[(2S)-1-amino-1-oxopropan-2-yl]-3,4-difluoroanilino)-1,3-thiazole-5-carbonyl]phenyl]carbamate (PubChem CID 167523974) has the molecular formula C27H23F2N5O4S and a molecular weight of 551.58 g/mol. Its IUPAC name is benzyl N-[4-[4-amino-2-(N-[(2S)-1-amino-1-oxopropan-2-yl]-3,4-difluoroanilino)-1,3-thiazole-5-carbonyl]phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[4-amino-2-(N-[(2S)-1-amino-1-oxopropan-2-yl]-3,4-difluoroanilino)-1,3-thiazole-5-carbonyl]phenyl]carbamate
PubChem CID167523974
Molecular FormulaC27H23F2N5O4S
Molecular Weight551.58 g/mol
Exact Mass551.14
IUPAC Namebenzyl N-[4-[4-amino-2-(N-[(2S)-1-amino-1-oxopropan-2-yl]-3,4-difluoroanilino)-1,3-thiazole-5-carbonyl]phenyl]carbamate
SMILESC[C@@H](C(N)=O)N(c1ccc(F)c(F)c1)c1nc(N)c(C(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)s1
InChIInChI=1S/C27H23F2N5O4S/c1-15(25(31)36)34(19-11-12-20(28)21(29)13-19)26-33-24(30)23(39-26)22(35)17-7-9-18(10-8-17)32-27(37)38-14-16-5-3-2-4-6-16/h2-13,15H,14,30H2,1H3,(H2,31,36)(H,32,37)/t15-/m0/s1
InChIKeyGSERBFLCFYKWGS-HNNXBMFYSA-N
XLogP5.00
TPSA140.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.58
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl N-[4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-3,4-difluoroanilino)-1,3-thiazole-5-carbonyl]phenyl]carbamate
CID 167523971
benzyl N-[4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenyl]carbamate
CID 167523973
2-(N-[4-amino-5-(4-hydroxybenzoyl)-1,3-thiazol-2-yl]-3,4-difluoroanilino)propanamide
CID 166792687
2-(N-(4-amino-5-benzoyl-1,3-thiazol-2-yl)-4-chloroanilino)propanamide
CID 166792731
4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-phenoxyethyl)benzamide
CID 166792662
(2R)-2-[(4-amino-5-benzoyl-1,3-thiazol-2-yl)-(6-fluoro-3-pyridinyl)amino]propanamide
CID 175849886
4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-methoxyethyl)benzamide
CID 167436474
(2R)-2-(N-[4-amino-5-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 175860278
(2R)-2-[N-[4-amino-5-(pyridine-4-carbonyl)-1,3-thiazol-2-yl]-3-fluoro-4-(trifluoromethoxy)anilino]propanamide
CID 175849723
(2R)-2-(N-[4-amino-5-[4-(difluoromethoxy)benzoyl]-1,3-thiazol-2-yl]-4-chloroanilino)propanamide
CID 166792532
2-(N-[4-amino-5-[4-[2-oxo-2-(quinolin-6-ylamino)ethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 166792767
ethyl 2-[4-[4-amino-2-(N-[(2S)-1-amino-1-oxopropan-2-yl]-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]acetate
CID 167436469

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[4-amino-2-(N-[(2S)-1-amino-1-oxopropan-2-yl]-3,4-difluoroanilino)-1,3-thiazole-5-carbonyl]phenyl]carbamate?
The IUPAC name of benzyl N-[4-[4-amino-2-(N-[(2S)-1-amino-1-oxopropan-2-yl]-3,4-difluoroanilino)-1,3-thiazole-5-carbonyl]phenyl]carbamate (CID 167523974) is benzyl N-[4-[4-amino-2-(N-[(2S)-1-amino-1-oxopropan-2-yl]-3,4-difluoroanilino)-1,3-thiazole-5-carbonyl]phenyl]carbamate.
What is the SMILES notation for benzyl N-[4-[4-amino-2-(N-[(2S)-1-amino-1-oxopropan-2-yl]-3,4-difluoroanilino)-1,3-thiazole-5-carbonyl]phenyl]carbamate?
The canonical SMILES for benzyl N-[4-[4-amino-2-(N-[(2S)-1-amino-1-oxopropan-2-yl]-3,4-difluoroanilino)-1,3-thiazole-5-carbonyl]phenyl]carbamate is C[C@@H](C(N)=O)N(c1ccc(F)c(F)c1)c1nc(N)c(C(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)s1.
What is the InChIKey of benzyl N-[4-[4-amino-2-(N-[(2S)-1-amino-1-oxopropan-2-yl]-3,4-difluoroanilino)-1,3-thiazole-5-carbonyl]phenyl]carbamate?
The InChIKey is GSERBFLCFYKWGS-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H23F2N5O4S/c1-15(25(31)36)34(19-11-12-20(28)21(29)13-19)26-33-24(30)23(39-26)22(35)17-7-9-18(10-8-17)32-27(37)38-14-16-5-3-2-4-6-16/h2-13,15H,14,30H2,1H3,(H2,31,36)(H,32,37)/t15-/m0/s1.
What are the key properties of benzyl N-[4-[4-amino-2-(N-[(2S)-1-amino-1-oxopropan-2-yl]-3,4-difluoroanilino)-1,3-thiazole-5-carbonyl]phenyl]carbamate?
benzyl N-[4-[4-amino-2-(N-[(2S)-1-amino-1-oxopropan-2-yl]-3,4-difluoroanilino)-1,3-thiazole-5-carbonyl]phenyl]carbamate has a molecular weight of 551.58 g/mol, XLogP of 5.00, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[4-amino-2-(N-[(2S)-1-amino-1-oxopropan-2-yl]-3,4-difluoroanilino)-1,3-thiazole-5-carbonyl]phenyl]carbamate is sourced from PubChem (CID 167523974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).