4-amino-N-(4-fluorophenyl)-2-methyl-5-[[(2R)-2-(1-oxo-5-propyl-1,2,5-thiadiazolidin-2-yl)propanoyl]amino]pentanamide

C20H32FN5O3S — CID 142843613

IUPAC4-amino-N-(4-fluorophenyl)-2-methyl-5-[[(2R)-2-(1-oxo-5-propyl-1,2,5-thiadiazolidin-2-yl)propanoyl]amino]pentanamide
SMILESCCCN1CCN([C@H](C)C(=O)NCC(N)CC(C)C(=O)Nc2ccc(F)cc2)S1=O
InChIInChI=1S/C20H32FN5O3S/c1-4-9-25-10-11-26(30(25)29)15(3)20(28)23-13-17(22)12-14(2)19(27)24-18-7-5-16(21)6-8-18/h5-8,14-15,17H,4,9-13,22H2,1-3H3,(H,23,28)(H,24,27)/t14?,15-,17?,30?/m1/s1
InChIKeyGLFGPCMTDWEYMB-PAGGPJENSA-N
MW441.57 g/mol
LogP1.23
Rot. Bonds10

About 4-amino-N-(4-fluorophenyl)-2-methyl-5-[[(2R)-2-(1-oxo-5-propyl-1,2,5-thiadiazolidin-2-yl)propanoyl]amino]pentanamide

4-amino-N-(4-fluorophenyl)-2-methyl-5-[[(2R)-2-(1-oxo-5-propyl-1,2,5-thiadiazolidin-2-yl)propanoyl]amino]pentanamide (PubChem CID 142843613) has the molecular formula C20H32FN5O3S and a molecular weight of 441.57 g/mol. Its IUPAC name is 4-amino-N-(4-fluorophenyl)-2-methyl-5-[[(2R)-2-(1-oxo-5-propyl-1,2,5-thiadiazolidin-2-yl)propanoyl]amino]pentanamide.

Molecular Properties

Compound Name4-amino-N-(4-fluorophenyl)-2-methyl-5-[[(2R)-2-(1-oxo-5-propyl-1,2,5-thiadiazolidin-2-yl)propanoyl]amino]pentanamide
PubChem CID142843613
Molecular FormulaC20H32FN5O3S
Molecular Weight441.57 g/mol
Exact Mass441.22
IUPAC Name4-amino-N-(4-fluorophenyl)-2-methyl-5-[[(2R)-2-(1-oxo-5-propyl-1,2,5-thiadiazolidin-2-yl)propanoyl]amino]pentanamide
SMILESCCCN1CCN([C@H](C)C(=O)NCC(N)CC(C)C(=O)Nc2ccc(F)cc2)S1=O
InChIInChI=1S/C20H32FN5O3S/c1-4-9-25-10-11-26(30(25)29)15(3)20(28)23-13-17(22)12-14(2)19(27)24-18-7-5-16(21)6-8-18/h5-8,14-15,17H,4,9-13,22H2,1-3H3,(H,23,28)(H,24,27)/t14?,15-,17?,30?/m1/s1
InChIKeyGLFGPCMTDWEYMB-PAGGPJENSA-N
XLogP1.23
TPSA107.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-(4-fluorophenyl)-2-methyl-5-[[2-(1-oxo-5-propyl-1,2,5-thiadiazolidin-2-yl)acetyl]amino]pentanamide;toluene
CID 142843720
N-[2-amino-5-(4-fluoroanilino)-4-methyl-5-oxopentyl]-3,5-diethoxybenzamide
CID 142843469
(2S)-N-(4-fluorophenyl)-2-methylbutanamide
CID 838022
(2R,4S,5S)-4-amino-5-[[(2R)-2-(4-butyl-2,3-dioxopiperazin-1-yl)propanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide
CID 58738223
N-(4-fluorophenyl)-2-piperazin-1-ylpropanamide
CID 43089583
2-amino-N-(4-fluorophenyl)propanamide;hydrochloride
CID 56832255
3-cyano-N-(4-fluorophenyl)-2-methylpropanamide
CID 82112843
ethyl 3-(4-fluoroanilino)-2-methyl-3-oxopropanoate
CID 67507786
(2R,4S,5S)-4-amino-5-[[(2S)-2-(2-butyl-1,1-dioxo-1,2,5-thiadiazinan-5-yl)propanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide
CID 58738029
N-[2-amino-5-(4-fluoroanilino)-4-methyl-5-oxopentyl]-6-formyl-4-methoxypyridine-2-carboxamide;2-ethyl-1-methylpiperidine;toluene
CID 142843600
(2S)-N-[(4-fluorophenyl)methyl]-2-[4-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958923
N-[2-amino-5-(4-fluoroanilino)-4-methyl-5-oxopentyl]-3-(2-oxoethyl)benzamide;1,2-difluoro-3-methylbenzene;N-methyl-N-propylpropan-1-amine
CID 142843714

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(4-fluorophenyl)-2-methyl-5-[[(2R)-2-(1-oxo-5-propyl-1,2,5-thiadiazolidin-2-yl)propanoyl]amino]pentanamide?
The IUPAC name of 4-amino-N-(4-fluorophenyl)-2-methyl-5-[[(2R)-2-(1-oxo-5-propyl-1,2,5-thiadiazolidin-2-yl)propanoyl]amino]pentanamide (CID 142843613) is 4-amino-N-(4-fluorophenyl)-2-methyl-5-[[(2R)-2-(1-oxo-5-propyl-1,2,5-thiadiazolidin-2-yl)propanoyl]amino]pentanamide.
What is the SMILES notation for 4-amino-N-(4-fluorophenyl)-2-methyl-5-[[(2R)-2-(1-oxo-5-propyl-1,2,5-thiadiazolidin-2-yl)propanoyl]amino]pentanamide?
The canonical SMILES for 4-amino-N-(4-fluorophenyl)-2-methyl-5-[[(2R)-2-(1-oxo-5-propyl-1,2,5-thiadiazolidin-2-yl)propanoyl]amino]pentanamide is CCCN1CCN([C@H](C)C(=O)NCC(N)CC(C)C(=O)Nc2ccc(F)cc2)S1=O.
What is the InChIKey of 4-amino-N-(4-fluorophenyl)-2-methyl-5-[[(2R)-2-(1-oxo-5-propyl-1,2,5-thiadiazolidin-2-yl)propanoyl]amino]pentanamide?
The InChIKey is GLFGPCMTDWEYMB-PAGGPJENSA-N. The full InChI is InChI=1S/C20H32FN5O3S/c1-4-9-25-10-11-26(30(25)29)15(3)20(28)23-13-17(22)12-14(2)19(27)24-18-7-5-16(21)6-8-18/h5-8,14-15,17H,4,9-13,22H2,1-3H3,(H,23,28)(H,24,27)/t14?,15-,17?,30?/m1/s1.
What are the key properties of 4-amino-N-(4-fluorophenyl)-2-methyl-5-[[(2R)-2-(1-oxo-5-propyl-1,2,5-thiadiazolidin-2-yl)propanoyl]amino]pentanamide?
4-amino-N-(4-fluorophenyl)-2-methyl-5-[[(2R)-2-(1-oxo-5-propyl-1,2,5-thiadiazolidin-2-yl)propanoyl]amino]pentanamide has a molecular weight of 441.57 g/mol, XLogP of 1.23, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(4-fluorophenyl)-2-methyl-5-[[(2R)-2-(1-oxo-5-propyl-1,2,5-thiadiazolidin-2-yl)propanoyl]amino]pentanamide is sourced from PubChem (CID 142843613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).