(2S)-2-amino-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-N-[2-[[(6R)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]methyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide

C30H40F2N4O4S — CID 118373504

IUPAC(2S)-2-amino-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-N-[2-[[(6R)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]methyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide
SMILESC[C@@H]1CC(C(c2ccc(F)cc2)[C@H](N)C(=O)Nc2cccc(F)c2CC2CN[C@@H]3CCCS(=O)(=O)N2C3)C[C@H](C)O1
InChIInChI=1S/C30H40F2N4O4S/c1-18-13-21(14-19(2)40-18)28(20-8-10-22(31)11-9-20)29(33)30(37)35-27-7-3-6-26(32)25(27)15-24-16-34-23-5-4-12-41(38,39)36(24)17-23/h3,6-11,18-19,21,23-24,28-29,34H,4-5,12-17,33H2,1-2H3,(H,35,37)/t18-,19+,21?,23-,24?,28?,29+/m1/s1
InChIKeyZNBIUCDHEOJNGH-BYMZQZKFSA-N
MW590.74 g/mol
LogP3.53
Rot. Bonds7

About (2S)-2-amino-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-N-[2-[[(6R)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]methyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide

(2S)-2-amino-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-N-[2-[[(6R)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]methyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide (PubChem CID 118373504) has the molecular formula C30H40F2N4O4S and a molecular weight of 590.74 g/mol. Its IUPAC name is (2S)-2-amino-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-N-[2-[[(6R)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]methyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-N-[2-[[(6R)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]methyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide
PubChem CID118373504
Molecular FormulaC30H40F2N4O4S
Molecular Weight590.74 g/mol
Exact Mass590.27
IUPAC Name(2S)-2-amino-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-N-[2-[[(6R)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]methyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide
SMILESC[C@@H]1CC(C(c2ccc(F)cc2)[C@H](N)C(=O)Nc2cccc(F)c2CC2CN[C@@H]3CCCS(=O)(=O)N2C3)C[C@H](C)O1
InChIInChI=1S/C30H40F2N4O4S/c1-18-13-21(14-19(2)40-18)28(20-8-10-22(31)11-9-20)29(33)30(37)35-27-7-3-6-26(32)25(27)15-24-16-34-23-5-4-12-41(38,39)36(24)17-23/h3,6-11,18-19,21,23-24,28-29,34H,4-5,12-17,33H2,1-2H3,(H,35,37)/t18-,19+,21?,23-,24?,28?,29+/m1/s1
InChIKeyZNBIUCDHEOJNGH-BYMZQZKFSA-N
XLogP3.53
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.74
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-N-[2-[[(6R)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]methyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-N-[2-[[(6R)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]methyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide?
The IUPAC name of (2S)-2-amino-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-N-[2-[[(6R)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]methyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide (CID 118373504) is (2S)-2-amino-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-N-[2-[[(6R)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]methyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-N-[2-[[(6R)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]methyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide?
The canonical SMILES for (2S)-2-amino-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-N-[2-[[(6R)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]methyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide is C[C@@H]1CC(C(c2ccc(F)cc2)[C@H](N)C(=O)Nc2cccc(F)c2CC2CN[C@@H]3CCCS(=O)(=O)N2C3)C[C@H](C)O1.
What is the InChIKey of (2S)-2-amino-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-N-[2-[[(6R)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]methyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide?
The InChIKey is ZNBIUCDHEOJNGH-BYMZQZKFSA-N. The full InChI is InChI=1S/C30H40F2N4O4S/c1-18-13-21(14-19(2)40-18)28(20-8-10-22(31)11-9-20)29(33)30(37)35-27-7-3-6-26(32)25(27)15-24-16-34-23-5-4-12-41(38,39)36(24)17-23/h3,6-11,18-19,21,23-24,28-29,34H,4-5,12-17,33H2,1-2H3,(H,35,37)/t18-,19+,21?,23-,24?,28?,29+/m1/s1.
What are the key properties of (2S)-2-amino-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-N-[2-[[(6R)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]methyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide?
(2S)-2-amino-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-N-[2-[[(6R)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]methyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide has a molecular weight of 590.74 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-N-[2-[[(6R)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]methyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 118373504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).