(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

C31H35FN4O5S — CID 53303425

IUPAC(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
SMILESCN1CCOc2cc(-c3ccc(OCF)cc3-c3csc(N(C(=O)[C@@H](CC(=O)O)CC4CCCC4)C4CC4)n3)cnc21
InChIInChI=1S/C31H35FN4O5S/c1-35-10-11-40-27-13-21(16-33-29(27)35)24-9-8-23(41-18-32)15-25(24)26-17-42-31(34-26)36(22-6-7-22)30(39)20(14-28(37)38)12-19-4-2-3-5-19/h8-9,13,15-17,19-20,22H,2-7,10-12,14,18H2,1H3,(H,37,38)/t20-/m1/s1
InChIKeyITPREGCAFKYHSL-HXUWFJFHSA-N
MW594.71 g/mol
LogP6.17
Rot. Bonds11

About (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (PubChem CID 53303425) has the molecular formula C31H35FN4O5S and a molecular weight of 594.71 g/mol. Its IUPAC name is (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
PubChem CID53303425
Molecular FormulaC31H35FN4O5S
Molecular Weight594.71 g/mol
Exact Mass594.23
IUPAC Name(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
SMILESCN1CCOc2cc(-c3ccc(OCF)cc3-c3csc(N(C(=O)[C@@H](CC(=O)O)CC4CCCC4)C4CC4)n3)cnc21
InChIInChI=1S/C31H35FN4O5S/c1-35-10-11-40-27-13-21(16-33-29(27)35)24-9-8-23(41-18-32)15-25(24)26-17-42-31(34-26)36(22-6-7-22)30(39)20(14-28(37)38)12-19-4-2-3-5-19/h8-9,13,15-17,19-20,22H,2-7,10-12,14,18H2,1H3,(H,37,38)/t20-/m1/s1
InChIKeyITPREGCAFKYHSL-HXUWFJFHSA-N
XLogP6.17
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.71
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (CID 53303425) is (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is CN1CCOc2cc(-c3ccc(OCF)cc3-c3csc(N(C(=O)[C@@H](CC(=O)O)CC4CCCC4)C4CC4)n3)cnc21.
What is the InChIKey of (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is ITPREGCAFKYHSL-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H35FN4O5S/c1-35-10-11-40-27-13-21(16-33-29(27)35)24-9-8-23(41-18-32)15-25(24)26-17-42-31(34-26)36(22-6-7-22)30(39)20(14-28(37)38)12-19-4-2-3-5-19/h8-9,13,15-17,19-20,22H,2-7,10-12,14,18H2,1H3,(H,37,38)/t20-/m1/s1.
What are the key properties of (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 594.71 g/mol, XLogP of 6.17, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 53303425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).