9H-fluoren-9-ylmethyl N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]carbamate

C32H34FN3O5S — CID 122488607

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]carbamate
SMILESO=C(N[C@@H](CCN[C@@H]1C[C@H]1c1ccc(F)cc1)C(=O)N1CCS(=O)(=O)CC1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C32H34FN3O5S/c33-22-11-9-21(10-12-22)27-19-30(27)34-14-13-29(31(37)36-15-17-42(39,40)18-16-36)35-32(38)41-20-28-25-7-3-1-5-23(25)24-6-2-4-8-26(24)28/h1-12,27-30,34H,13-20H2,(H,35,38)/t27-,29-,30+/m0/s1
InChIKeyIOLOVWOGHZZNGW-LOAGWBBBSA-N
MW591.71 g/mol
LogP3.83
Rot. Bonds9

About 9H-fluoren-9-ylmethyl N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 122488607) has the molecular formula C32H34FN3O5S and a molecular weight of 591.71 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]carbamate
PubChem CID122488607
Molecular FormulaC32H34FN3O5S
Molecular Weight591.71 g/mol
Exact Mass591.22
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]carbamate
SMILESO=C(N[C@@H](CCN[C@@H]1C[C@H]1c1ccc(F)cc1)C(=O)N1CCS(=O)(=O)CC1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C32H34FN3O5S/c33-22-11-9-21(10-12-22)27-19-30(27)34-14-13-29(31(37)36-15-17-42(39,40)18-16-36)35-32(38)41-20-28-25-7-3-1-5-23(25)24-6-2-4-8-26(24)28/h1-12,27-30,34H,13-20H2,(H,35,38)/t27-,29-,30+/m0/s1
InChIKeyIOLOVWOGHZZNGW-LOAGWBBBSA-N
XLogP3.83
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.71
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 9H-fluoren-9-ylmethyl N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide
CID 122488468
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoic acid
CID 156691470
9H-fluoren-9-ylmethyl 1,1-dioxo-1,4-thiazinane-4-carboxylate
CID 58283098
9H-fluoren-9-ylmethyl N-[(2S)-5-amino-1-fluoro-1,5-dioxopentan-2-yl]carbamate
CID 10959610
2-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-1,1-dioxo-1,4-thiazinan-2-yl]acetic acid
CID 165499625
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-fluorophenyl)pentanoic acid
CID 154726183
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-fluorophenyl)hexanoic acid
CID 171702896
N-[(2S)-1-(azetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-cyanobenzamide
CID 122460524
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-hydroxypiperidin-1-yl)-4-oxobutanoic acid;piperidin-4-ol
CID 160719751
9H-fluoren-9-ylmethyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[3-(methylamino)azetidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 175804076
(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoate
CID 11157336
4-(4-benzylpiperazin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 73119497

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]carbamate (CID 122488607) is 9H-fluoren-9-ylmethyl N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]carbamate is O=C(N[C@@H](CCN[C@@H]1C[C@H]1c1ccc(F)cc1)C(=O)N1CCS(=O)(=O)CC1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]carbamate?
The InChIKey is IOLOVWOGHZZNGW-LOAGWBBBSA-N. The full InChI is InChI=1S/C32H34FN3O5S/c33-22-11-9-21(10-12-22)27-19-30(27)34-14-13-29(31(37)36-15-17-42(39,40)18-16-36)35-32(38)41-20-28-25-7-3-1-5-23(25)24-6-2-4-8-26(24)28/h1-12,27-30,34H,13-20H2,(H,35,38)/t27-,29-,30+/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 591.71 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 122488607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).