(3S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-3-methyl-8-[(2-methylpropan-2-yl)oxymethyl]-4-oxa-13-thia-8-azabicyclo[10.3.0]pentadeca-1(12),14-diene-14-carboxamide

C27H41N3O5S2 — CID 126703272

IUPAC(3S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-3-methyl-8-[(2-methylpropan-2-yl)oxymethyl]-4-oxa-13-thia-8-azabicyclo[10.3.0]pentadeca-1(12),14-diene-14-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)CCCN(COC(C)(C)C)CCCO[C@@H](C)C3)nc1
InChIInChI=1S/C27H41N3O5S2/c1-6-37(32,33)23-11-10-22(28-18-23)17-29-26(31)25-16-21-15-20(2)34-14-8-13-30(19-35-27(3,4)5)12-7-9-24(21)36-25/h10-11,16,18,20H,6-9,12-15,17,19H2,1-5H3,(H,29,31)/t20-/m0/s1
InChIKeyQEEKNVXQKJMPSA-FQEVSTJZSA-N
MW551.78 g/mol
LogP4.23
Rot. Bonds7

About (3S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-3-methyl-8-[(2-methylpropan-2-yl)oxymethyl]-4-oxa-13-thia-8-azabicyclo[10.3.0]pentadeca-1(12),14-diene-14-carboxamide

(3S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-3-methyl-8-[(2-methylpropan-2-yl)oxymethyl]-4-oxa-13-thia-8-azabicyclo[10.3.0]pentadeca-1(12),14-diene-14-carboxamide (PubChem CID 126703272) has the molecular formula C27H41N3O5S2 and a molecular weight of 551.78 g/mol. Its IUPAC name is (3S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-3-methyl-8-[(2-methylpropan-2-yl)oxymethyl]-4-oxa-13-thia-8-azabicyclo[10.3.0]pentadeca-1(12),14-diene-14-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-3-methyl-8-[(2-methylpropan-2-yl)oxymethyl]-4-oxa-13-thia-8-azabicyclo[10.3.0]pentadeca-1(12),14-diene-14-carboxamide
PubChem CID126703272
Molecular FormulaC27H41N3O5S2
Molecular Weight551.78 g/mol
Exact Mass551.25
IUPAC Name(3S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-3-methyl-8-[(2-methylpropan-2-yl)oxymethyl]-4-oxa-13-thia-8-azabicyclo[10.3.0]pentadeca-1(12),14-diene-14-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)CCCN(COC(C)(C)C)CCCO[C@@H](C)C3)nc1
InChIInChI=1S/C27H41N3O5S2/c1-6-37(32,33)23-11-10-22(28-18-23)17-29-26(31)25-16-21-15-20(2)34-14-8-13-30(19-35-27(3,4)5)12-7-9-24(21)36-25/h10-11,16,18,20H,6-9,12-15,17,19H2,1-5H3,(H,29,31)/t20-/m0/s1
InChIKeyQEEKNVXQKJMPSA-FQEVSTJZSA-N
XLogP4.23
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.78
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-3-methyl-8-[(2-methylpropan-2-yl)oxymethyl]-4-oxa-13-thia-8-azabicyclo[10.3.0]pentadeca-1(12),14-diene-14-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-3-methyl-8-[(2-methylpropan-2-yl)oxymethyl]-4-oxa-13-thia-8-azabicyclo[10.3.0]pentadeca-1(12),14-diene-14-carboxamide?
The IUPAC name of (3S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-3-methyl-8-[(2-methylpropan-2-yl)oxymethyl]-4-oxa-13-thia-8-azabicyclo[10.3.0]pentadeca-1(12),14-diene-14-carboxamide (CID 126703272) is (3S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-3-methyl-8-[(2-methylpropan-2-yl)oxymethyl]-4-oxa-13-thia-8-azabicyclo[10.3.0]pentadeca-1(12),14-diene-14-carboxamide.
What is the SMILES notation for (3S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-3-methyl-8-[(2-methylpropan-2-yl)oxymethyl]-4-oxa-13-thia-8-azabicyclo[10.3.0]pentadeca-1(12),14-diene-14-carboxamide?
The canonical SMILES for (3S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-3-methyl-8-[(2-methylpropan-2-yl)oxymethyl]-4-oxa-13-thia-8-azabicyclo[10.3.0]pentadeca-1(12),14-diene-14-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)CCCN(COC(C)(C)C)CCCO[C@@H](C)C3)nc1.
What is the InChIKey of (3S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-3-methyl-8-[(2-methylpropan-2-yl)oxymethyl]-4-oxa-13-thia-8-azabicyclo[10.3.0]pentadeca-1(12),14-diene-14-carboxamide?
The InChIKey is QEEKNVXQKJMPSA-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H41N3O5S2/c1-6-37(32,33)23-11-10-22(28-18-23)17-29-26(31)25-16-21-15-20(2)34-14-8-13-30(19-35-27(3,4)5)12-7-9-24(21)36-25/h10-11,16,18,20H,6-9,12-15,17,19H2,1-5H3,(H,29,31)/t20-/m0/s1.
What are the key properties of (3S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-3-methyl-8-[(2-methylpropan-2-yl)oxymethyl]-4-oxa-13-thia-8-azabicyclo[10.3.0]pentadeca-1(12),14-diene-14-carboxamide?
(3S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-3-methyl-8-[(2-methylpropan-2-yl)oxymethyl]-4-oxa-13-thia-8-azabicyclo[10.3.0]pentadeca-1(12),14-diene-14-carboxamide has a molecular weight of 551.78 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-3-methyl-8-[(2-methylpropan-2-yl)oxymethyl]-4-oxa-13-thia-8-azabicyclo[10.3.0]pentadeca-1(12),14-diene-14-carboxamide is sourced from PubChem (CID 126703272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).