(2,2-dimethyl-1-sulfonylpropyl)-[2-[3-fluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]phenyl]phenyl]carbamic acid

C27H32FN3O7S — CID 87981196

IUPAC(2,2-dimethyl-1-sulfonylpropyl)-[2-[3-fluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]phenyl]phenyl]carbamic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2ccc(-c3ccccc3N(C(=O)O)C(=S(=O)=O)C(C)(C)C)cc2F)C1=O
InChIInChI=1S/C27H32FN3O7S/c1-26(2,3)23(39(36)37)31(25(34)35)20-10-8-7-9-17(20)16-11-12-21(18(28)15-16)30-14-13-19(22(30)32)29-24(33)38-27(4,5)6/h7-12,15,19H,13-14H2,1-6H3,(H,29,33)(H,34,35)/t19-/m0/s1
InChIKeyHLXVNVCARGJCAP-IBGZPJMESA-N
MW561.63 g/mol
LogP4.66
Rot. Bonds4

About (2,2-dimethyl-1-sulfonylpropyl)-[2-[3-fluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]phenyl]phenyl]carbamic acid

(2,2-dimethyl-1-sulfonylpropyl)-[2-[3-fluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]phenyl]phenyl]carbamic acid (PubChem CID 87981196) has the molecular formula C27H32FN3O7S and a molecular weight of 561.63 g/mol. Its IUPAC name is (2,2-dimethyl-1-sulfonylpropyl)-[2-[3-fluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]phenyl]phenyl]carbamic acid.

Molecular Properties

Compound Name(2,2-dimethyl-1-sulfonylpropyl)-[2-[3-fluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]phenyl]phenyl]carbamic acid
PubChem CID87981196
Molecular FormulaC27H32FN3O7S
Molecular Weight561.63 g/mol
Exact Mass561.19
IUPAC Name(2,2-dimethyl-1-sulfonylpropyl)-[2-[3-fluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]phenyl]phenyl]carbamic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2ccc(-c3ccccc3N(C(=O)O)C(=S(=O)=O)C(C)(C)C)cc2F)C1=O
InChIInChI=1S/C27H32FN3O7S/c1-26(2,3)23(39(36)37)31(25(34)35)20-10-8-7-9-17(20)16-11-12-21(18(28)15-16)30-14-13-19(22(30)32)29-24(33)38-27(4,5)6/h7-12,15,19H,13-14H2,1-6H3,(H,29,33)(H,34,35)/t19-/m0/s1
InChIKeyHLXVNVCARGJCAP-IBGZPJMESA-N
XLogP4.66
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.63
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2,2-dimethyl-1-sulfonylpropyl)-[2-[3-fluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]phenyl]phenyl]carbamic acid with MolForge

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Related Compounds

(2,2-dimethyl-1-sulfonylpropyl)-[2-[6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]phenyl]carbamic acid
CID 87981110
tert-butyl N-[(3S)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]carbamate
CID 95623664
benzyl 3-fluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]benzoate
CID 58668676
tert-butyl N-[(3S)-1-[4-[(1S)-1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]carbamate
CID 58689343
tert-butyl N-[(3S)-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxopyrrolidin-3-yl]carbamate
CID 91048658
tert-butyl N-[1-[5-(2-fluorophenyl)-2-pyridinyl]-2-oxopiperidin-3-yl]carbamate
CID 175007211
tert-butyl N-[[(3S)-1-(2-fluoro-3-nitro-4-phenylphenyl)-2-oxopyrrolidin-3-yl]amino]carbamate
CID 174476316
tert-butyl N-[(3R)-2-oxo-1-(7-phenylmethoxynaphthalen-1-yl)pyrrolidin-3-yl]carbamate
CID 90736393
N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-4-methoxybenzamide
CID 22313526
tert-butyl N-(1-methyl-2-oxopyrrolidin-3-yl)carbamate
CID 68911736
tert-butyl N-[1-[5,6-difluoro-5-(methanesulfonamido)-4-phenylcyclohexa-1,3-dien-1-yl]-2-oxopyrrolidin-3-yl]carbamate
CID 175081424
1-(4-chlorophenyl)-3-[(3R)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]urea
CID 129227177

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1-sulfonylpropyl)-[2-[3-fluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]phenyl]phenyl]carbamic acid?
The IUPAC name of (2,2-dimethyl-1-sulfonylpropyl)-[2-[3-fluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]phenyl]phenyl]carbamic acid (CID 87981196) is (2,2-dimethyl-1-sulfonylpropyl)-[2-[3-fluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]phenyl]phenyl]carbamic acid.
What is the SMILES notation for (2,2-dimethyl-1-sulfonylpropyl)-[2-[3-fluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]phenyl]phenyl]carbamic acid?
The canonical SMILES for (2,2-dimethyl-1-sulfonylpropyl)-[2-[3-fluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]phenyl]phenyl]carbamic acid is CC(C)(C)OC(=O)N[C@H]1CCN(c2ccc(-c3ccccc3N(C(=O)O)C(=S(=O)=O)C(C)(C)C)cc2F)C1=O.
What is the InChIKey of (2,2-dimethyl-1-sulfonylpropyl)-[2-[3-fluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]phenyl]phenyl]carbamic acid?
The InChIKey is HLXVNVCARGJCAP-IBGZPJMESA-N. The full InChI is InChI=1S/C27H32FN3O7S/c1-26(2,3)23(39(36)37)31(25(34)35)20-10-8-7-9-17(20)16-11-12-21(18(28)15-16)30-14-13-19(22(30)32)29-24(33)38-27(4,5)6/h7-12,15,19H,13-14H2,1-6H3,(H,29,33)(H,34,35)/t19-/m0/s1.
What are the key properties of (2,2-dimethyl-1-sulfonylpropyl)-[2-[3-fluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]phenyl]phenyl]carbamic acid?
(2,2-dimethyl-1-sulfonylpropyl)-[2-[3-fluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]phenyl]phenyl]carbamic acid has a molecular weight of 561.63 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1-sulfonylpropyl)-[2-[3-fluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]phenyl]phenyl]carbamic acid is sourced from PubChem (CID 87981196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).