tert-butyl N-[(3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[[4-(1,3-oxazol-2-yl)benzoyl]amino]-4-oxobutyl]-N-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]carbamate

C32H37FN4O7S — CID 146917815

IUPACtert-butyl N-[(3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[[4-(1,3-oxazol-2-yl)benzoyl]amino]-4-oxobutyl]-N-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC[C@H](NC(=O)c1ccc(-c2ncco2)cc1)C(=O)N1CCS(=O)(=O)CC1)[C@@H]1C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C32H37FN4O7S/c1-32(2,3)44-31(40)37(27-20-25(27)21-8-10-24(33)11-9-21)14-12-26(30(39)36-15-18-45(41,42)19-16-36)35-28(38)22-4-6-23(7-5-22)29-34-13-17-43-29/h4-11,13,17,25-27H,12,14-16,18-20H2,1-3H3,(H,35,38)/t25-,26-,27+/m0/s1
InChIKeyACORARYYNPUWSN-GMQQYTKMSA-N
MW640.73 g/mol
LogP4.02
Rot. Bonds9

About tert-butyl N-[(3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[[4-(1,3-oxazol-2-yl)benzoyl]amino]-4-oxobutyl]-N-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]carbamate

tert-butyl N-[(3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[[4-(1,3-oxazol-2-yl)benzoyl]amino]-4-oxobutyl]-N-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]carbamate (PubChem CID 146917815) has the molecular formula C32H37FN4O7S and a molecular weight of 640.73 g/mol. Its IUPAC name is tert-butyl N-[(3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[[4-(1,3-oxazol-2-yl)benzoyl]amino]-4-oxobutyl]-N-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[[4-(1,3-oxazol-2-yl)benzoyl]amino]-4-oxobutyl]-N-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]carbamate
PubChem CID146917815
Molecular FormulaC32H37FN4O7S
Molecular Weight640.73 g/mol
Exact Mass640.24
IUPAC Nametert-butyl N-[(3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[[4-(1,3-oxazol-2-yl)benzoyl]amino]-4-oxobutyl]-N-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC[C@H](NC(=O)c1ccc(-c2ncco2)cc1)C(=O)N1CCS(=O)(=O)CC1)[C@@H]1C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C32H37FN4O7S/c1-32(2,3)44-31(40)37(27-20-25(27)21-8-10-24(33)11-9-21)14-12-26(30(39)36-15-18-45(41,42)19-16-36)35-28(38)22-4-6-23(7-5-22)29-34-13-17-43-29/h4-11,13,17,25-27H,12,14-16,18-20H2,1-3H3,(H,35,38)/t25-,26-,27+/m0/s1
InChIKeyACORARYYNPUWSN-GMQQYTKMSA-N
XLogP4.02
TPSA139.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.73
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[[4-(1,3-oxazol-2-yl)benzoyl]amino]-4-oxobutyl]-N-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[[4-(1,3-oxazol-2-yl)benzoyl]amino]-4-oxobutyl]-N-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[[4-(1,3-oxazol-2-yl)benzoyl]amino]-4-oxobutyl]-N-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]carbamate (CID 146917815) is tert-butyl N-[(3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[[4-(1,3-oxazol-2-yl)benzoyl]amino]-4-oxobutyl]-N-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[[4-(1,3-oxazol-2-yl)benzoyl]amino]-4-oxobutyl]-N-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[[4-(1,3-oxazol-2-yl)benzoyl]amino]-4-oxobutyl]-N-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]carbamate is CC(C)(C)OC(=O)N(CC[C@H](NC(=O)c1ccc(-c2ncco2)cc1)C(=O)N1CCS(=O)(=O)CC1)[C@@H]1C[C@H]1c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[(3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[[4-(1,3-oxazol-2-yl)benzoyl]amino]-4-oxobutyl]-N-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]carbamate?
The InChIKey is ACORARYYNPUWSN-GMQQYTKMSA-N. The full InChI is InChI=1S/C32H37FN4O7S/c1-32(2,3)44-31(40)37(27-20-25(27)21-8-10-24(33)11-9-21)14-12-26(30(39)36-15-18-45(41,42)19-16-36)35-28(38)22-4-6-23(7-5-22)29-34-13-17-43-29/h4-11,13,17,25-27H,12,14-16,18-20H2,1-3H3,(H,35,38)/t25-,26-,27+/m0/s1.
What are the key properties of tert-butyl N-[(3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[[4-(1,3-oxazol-2-yl)benzoyl]amino]-4-oxobutyl]-N-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]carbamate?
tert-butyl N-[(3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[[4-(1,3-oxazol-2-yl)benzoyl]amino]-4-oxobutyl]-N-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]carbamate has a molecular weight of 640.73 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[[4-(1,3-oxazol-2-yl)benzoyl]amino]-4-oxobutyl]-N-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]carbamate is sourced from PubChem (CID 146917815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).