(2,2-dimethyl-1-sulfonylpropyl)-[2-[6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]phenyl]carbamic acid

C26H32N4O7S — CID 87981110

IUPAC(2,2-dimethyl-1-sulfonylpropyl)-[2-[6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]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)cn2)C1=O
InChIInChI=1S/C26H32N4O7S/c1-25(2,3)22(38(35)36)30(24(33)34)19-10-8-7-9-17(19)16-11-12-20(27-15-16)29-14-13-18(21(29)31)28-23(32)37-26(4,5)6/h7-12,15,18H,13-14H2,1-6H3,(H,28,32)(H,33,34)/t18-/m0/s1
InChIKeyQLSJZWPACXWESE-SFHVURJKSA-N
MW544.63 g/mol
LogP3.92
Rot. Bonds4

About (2,2-dimethyl-1-sulfonylpropyl)-[2-[6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]phenyl]carbamic acid

(2,2-dimethyl-1-sulfonylpropyl)-[2-[6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]phenyl]carbamic acid (PubChem CID 87981110) has the molecular formula C26H32N4O7S and a molecular weight of 544.63 g/mol. Its IUPAC name is (2,2-dimethyl-1-sulfonylpropyl)-[2-[6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]phenyl]carbamic acid.

Molecular Properties

Compound Name(2,2-dimethyl-1-sulfonylpropyl)-[2-[6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]phenyl]carbamic acid
PubChem CID87981110
Molecular FormulaC26H32N4O7S
Molecular Weight544.63 g/mol
Exact Mass544.20
IUPAC Name(2,2-dimethyl-1-sulfonylpropyl)-[2-[6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]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)cn2)C1=O
InChIInChI=1S/C26H32N4O7S/c1-25(2,3)22(38(35)36)30(24(33)34)19-10-8-7-9-17(19)16-11-12-20(27-15-16)29-14-13-18(21(29)31)28-23(32)37-26(4,5)6/h7-12,15,18H,13-14H2,1-6H3,(H,28,32)(H,33,34)/t18-/m0/s1
InChIKeyQLSJZWPACXWESE-SFHVURJKSA-N
XLogP3.92
TPSA146.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.63
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
tert-butyl N-[1-[5-(2-fluorophenyl)-2-pyridinyl]-2-oxopiperidin-3-yl]carbamate
CID 175007211
tert-butyl N-[(3S)-1-(1,2-oxazol-3-yl)-2-oxopyrrolidin-3-yl]carbamate
CID 15437365
tert-butyl N-[(3S)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]carbamate
CID 95623664
tert-butyl N-[(3S)-1-(6-amino-4-chloro-2-pyridinyl)-2-oxopyrrolidin-3-yl]carbamate
CID 158748267
tert-butyl N-(1-methyl-2-oxopyrrolidin-3-yl)carbamate
CID 68911736
tert-butyl N-[(3R)-2-oxo-1-(7-phenylmethoxynaphthalen-1-yl)pyrrolidin-3-yl]carbamate
CID 90736393
amino-[1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]carbamic acid
CID 174476334
tert-butyl N-[1-[5,6-difluoro-5-(methanesulfonamido)-4-phenylcyclohexa-1,3-dien-1-yl]-2-oxopyrrolidin-3-yl]carbamate
CID 175081424
tert-butyl N-[(3R)-2-oxo-1-[(1-tritylimidazol-4-yl)methyl]pyrrolidin-3-yl]carbamate
CID 170963355
tert-butyl N-[(11S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
CID 155189855
tert-butyl N-[(3S)-1-amino-2-oxopyrrolidin-3-yl]carbamate
CID 45092234

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1-sulfonylpropyl)-[2-[6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]phenyl]carbamic acid?
The IUPAC name of (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) is (2,2-dimethyl-1-sulfonylpropyl)-[2-[6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]phenyl]carbamic acid.
What is the SMILES notation for (2,2-dimethyl-1-sulfonylpropyl)-[2-[6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]phenyl]carbamic acid?
The canonical SMILES for (2,2-dimethyl-1-sulfonylpropyl)-[2-[6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]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)cn2)C1=O.
What is the InChIKey of (2,2-dimethyl-1-sulfonylpropyl)-[2-[6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]phenyl]carbamic acid?
The InChIKey is QLSJZWPACXWESE-SFHVURJKSA-N. The full InChI is InChI=1S/C26H32N4O7S/c1-25(2,3)22(38(35)36)30(24(33)34)19-10-8-7-9-17(19)16-11-12-20(27-15-16)29-14-13-18(21(29)31)28-23(32)37-26(4,5)6/h7-12,15,18H,13-14H2,1-6H3,(H,28,32)(H,33,34)/t18-/m0/s1.
What are the key properties of (2,2-dimethyl-1-sulfonylpropyl)-[2-[6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]phenyl]carbamic acid?
(2,2-dimethyl-1-sulfonylpropyl)-[2-[6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]phenyl]carbamic acid has a molecular weight of 544.63 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1-sulfonylpropyl)-[2-[6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]phenyl]carbamic acid is sourced from PubChem (CID 87981110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).