[(1R,3S)-3-[3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(3S)-3-[3-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

C39H48N10O8 — CID 177150701

IUPAC[(1R,3S)-3-[3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(3S)-3-[3-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)OC1CC[C@H](c2cc(Nc3ccc4oc(=O)[nH]c4c3)n[nH]2)C1.CC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(Nc3ccc4c(c3)oc(=O)n4C)n[nH]2)C1
InChIInChI=1S/C20H25N5O4.C19H23N5O4/c1-11(2)21-19(26)28-14-6-4-12(8-14)15-10-18(24-23-15)22-13-5-7-16-17(9-13)29-20(27)25(16)3;1-10(2)20-18(25)27-13-5-3-11(7-13)14-9-17(24-23-14)21-12-4-6-16-15(8-12)22-19(26)28-16/h5,7,9-12,14H,4,6,8H2,1-3H3,(H,21,26)(H2,22,23,24);4,6,8-11,13H,3,5,7H2,1-2H3,(H,20,25)(H,22,26)(H2,21,23,24)/t12-,14+;11-,13?/m00/s1
InChIKeyCIYZJLFCXSZUHO-DQPWKCLISA-N
MW784.88 g/mol
LogP6.73
Rot. Bonds10

About [(1R,3S)-3-[3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(3S)-3-[3-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

[(1R,3S)-3-[3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(3S)-3-[3-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (PubChem CID 177150701) has the molecular formula C39H48N10O8 and a molecular weight of 784.88 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(3S)-3-[3-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(3S)-3-[3-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
PubChem CID177150701
Molecular FormulaC39H48N10O8
Molecular Weight784.88 g/mol
Exact Mass784.37
IUPAC Name[(1R,3S)-3-[3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(3S)-3-[3-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)OC1CC[C@H](c2cc(Nc3ccc4oc(=O)[nH]c4c3)n[nH]2)C1.CC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(Nc3ccc4c(c3)oc(=O)n4C)n[nH]2)C1
InChIInChI=1S/C20H25N5O4.C19H23N5O4/c1-11(2)21-19(26)28-14-6-4-12(8-14)15-10-18(24-23-15)22-13-5-7-16-17(9-13)29-20(27)25(16)3;1-10(2)20-18(25)27-13-5-3-11(7-13)14-9-17(24-23-14)21-12-4-6-16-15(8-12)22-19(26)28-16/h5,7,9-12,14H,4,6,8H2,1-3H3,(H,21,26)(H2,22,23,24);4,6,8-11,13H,3,5,7H2,1-2H3,(H,20,25)(H,22,26)(H2,21,23,24)/t12-,14+;11-,13?/m00/s1
InChIKeyCIYZJLFCXSZUHO-DQPWKCLISA-N
XLogP6.73
TPSA239.22 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500784.88
LogP ≤ 56.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze [(1R,3S)-3-[3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(3S)-3-[3-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate with MolForge

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Related Compounds

[(1R,3S)-3-[3-[(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170623830
[(1R,3S)-3-[3-[(1-methyl-2-oxo-3H-indol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[1-[2-oxo-6-[[5-[(1S,3R)-3-(propan-2-ylcarbamoyloxy)cyclopentyl]-1H-pyrazol-3-yl]amino]-3H-1,3-benzoxazol-5-yl]propan-2-yl]carbamate
CID 170623808
[(1S,3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176714690
[(3S)-3-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170623800
[(1R,3S)-3-[3-[(6-isocyano-3-pyridinyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176874992
[3-[3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176874997
[(1S,3R)-3-[3-[(1-methylsulfonyl-2,3-dihydroindol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 177076412
[(1R,3S)-3-[3-[4-[(methylsulfonimidoyl)methyl]anilino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 177076338
[4-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)amino]-1H-pyrazol-5-yl]cyclohexyl] N-propan-2-ylcarbamate
CID 170623336
[(1R,3S)-3-[3-[(4-imidazol-1-yl-2-pyridinyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 177076166
[(1R,3S)-3-[3-[(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170623456
[(3S)-3-[3-[(1-methyl-2-oxo-3H-indol-7-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170623678

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(3S)-3-[3-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The IUPAC name of [(1R,3S)-3-[3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(3S)-3-[3-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (CID 177150701) is [(1R,3S)-3-[3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(3S)-3-[3-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(3S)-3-[3-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The canonical SMILES for [(1R,3S)-3-[3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(3S)-3-[3-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is CC(C)NC(=O)OC1CC[C@H](c2cc(Nc3ccc4oc(=O)[nH]c4c3)n[nH]2)C1.CC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(Nc3ccc4c(c3)oc(=O)n4C)n[nH]2)C1.
What is the InChIKey of [(1R,3S)-3-[3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(3S)-3-[3-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The InChIKey is CIYZJLFCXSZUHO-DQPWKCLISA-N. The full InChI is InChI=1S/C20H25N5O4.C19H23N5O4/c1-11(2)21-19(26)28-14-6-4-12(8-14)15-10-18(24-23-15)22-13-5-7-16-17(9-13)29-20(27)25(16)3;1-10(2)20-18(25)27-13-5-3-11(7-13)14-9-17(24-23-14)21-12-4-6-16-15(8-12)22-19(26)28-16/h5,7,9-12,14H,4,6,8H2,1-3H3,(H,21,26)(H2,22,23,24);4,6,8-11,13H,3,5,7H2,1-2H3,(H,20,25)(H,22,26)(H2,21,23,24)/t12-,14+;11-,13?/m00/s1.
What are the key properties of [(1R,3S)-3-[3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(3S)-3-[3-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
[(1R,3S)-3-[3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(3S)-3-[3-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate has a molecular weight of 784.88 g/mol, XLogP of 6.73, 10 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(3S)-3-[3-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 177150701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).