tert-butyl N-[(1S)-1-[1-[8-chloro-1-cyclopropyl-6-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxoquinazolin-7-yl]pyrrolidin-3-yl]ethyl]carbamate

C27H37ClFN5O6 — CID 69070387

IUPACtert-butyl N-[(1S)-1-[1-[8-chloro-1-cyclopropyl-6-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxoquinazolin-7-yl]pyrrolidin-3-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C1CCN(c2c(F)cc3c(=O)n(NC(=O)OC(C)(C)C)c(=O)n(C4CC4)c3c2Cl)C1
InChIInChI=1S/C27H37ClFN5O6/c1-14(30-23(36)39-26(2,3)4)15-10-11-32(13-15)21-18(29)12-17-20(19(21)28)33(16-8-9-16)25(38)34(22(17)35)31-24(37)40-27(5,6)7/h12,14-16H,8-11,13H2,1-7H3,(H,30,36)(H,31,37)/t14-,15?/m0/s1
InChIKeyRDJKBWBUMDAEHH-MLCCFXAWSA-N
MW582.07 g/mol
LogP4.51
Rot. Bonds5

About tert-butyl N-[(1S)-1-[1-[8-chloro-1-cyclopropyl-6-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxoquinazolin-7-yl]pyrrolidin-3-yl]ethyl]carbamate

tert-butyl N-[(1S)-1-[1-[8-chloro-1-cyclopropyl-6-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxoquinazolin-7-yl]pyrrolidin-3-yl]ethyl]carbamate (PubChem CID 69070387) has the molecular formula C27H37ClFN5O6 and a molecular weight of 582.07 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[1-[8-chloro-1-cyclopropyl-6-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxoquinazolin-7-yl]pyrrolidin-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[1-[8-chloro-1-cyclopropyl-6-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxoquinazolin-7-yl]pyrrolidin-3-yl]ethyl]carbamate
PubChem CID69070387
Molecular FormulaC27H37ClFN5O6
Molecular Weight582.07 g/mol
Exact Mass581.24
IUPAC Nametert-butyl N-[(1S)-1-[1-[8-chloro-1-cyclopropyl-6-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxoquinazolin-7-yl]pyrrolidin-3-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C1CCN(c2c(F)cc3c(=O)n(NC(=O)OC(C)(C)C)c(=O)n(C4CC4)c3c2Cl)C1
InChIInChI=1S/C27H37ClFN5O6/c1-14(30-23(36)39-26(2,3)4)15-10-11-32(13-15)21-18(29)12-17-20(19(21)28)33(16-8-9-16)25(38)34(22(17)35)31-24(37)40-27(5,6)7/h12,14-16H,8-11,13H2,1-7H3,(H,30,36)(H,31,37)/t14-,15?/m0/s1
InChIKeyRDJKBWBUMDAEHH-MLCCFXAWSA-N
XLogP4.51
TPSA123.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.07
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(1S)-1-[1-[8-chloro-1-cyclopropyl-6-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxoquinazolin-7-yl]pyrrolidin-3-yl]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[1-[8-chloro-1-cyclopropyl-6-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxoquinazolin-7-yl]pyrrolidin-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[1-[8-chloro-1-cyclopropyl-6-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxoquinazolin-7-yl]pyrrolidin-3-yl]ethyl]carbamate (CID 69070387) is tert-butyl N-[(1S)-1-[1-[8-chloro-1-cyclopropyl-6-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxoquinazolin-7-yl]pyrrolidin-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[1-[8-chloro-1-cyclopropyl-6-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxoquinazolin-7-yl]pyrrolidin-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[1-[8-chloro-1-cyclopropyl-6-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxoquinazolin-7-yl]pyrrolidin-3-yl]ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C1CCN(c2c(F)cc3c(=O)n(NC(=O)OC(C)(C)C)c(=O)n(C4CC4)c3c2Cl)C1.
What is the InChIKey of tert-butyl N-[(1S)-1-[1-[8-chloro-1-cyclopropyl-6-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxoquinazolin-7-yl]pyrrolidin-3-yl]ethyl]carbamate?
The InChIKey is RDJKBWBUMDAEHH-MLCCFXAWSA-N. The full InChI is InChI=1S/C27H37ClFN5O6/c1-14(30-23(36)39-26(2,3)4)15-10-11-32(13-15)21-18(29)12-17-20(19(21)28)33(16-8-9-16)25(38)34(22(17)35)31-24(37)40-27(5,6)7/h12,14-16H,8-11,13H2,1-7H3,(H,30,36)(H,31,37)/t14-,15?/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[1-[8-chloro-1-cyclopropyl-6-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxoquinazolin-7-yl]pyrrolidin-3-yl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[1-[8-chloro-1-cyclopropyl-6-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxoquinazolin-7-yl]pyrrolidin-3-yl]ethyl]carbamate has a molecular weight of 582.07 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[1-[8-chloro-1-cyclopropyl-6-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxoquinazolin-7-yl]pyrrolidin-3-yl]ethyl]carbamate is sourced from PubChem (CID 69070387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).