(2-methyl-3-pyridinyl)methyl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C36H45ClN6O7 — CID 123692390

IUPAC(2-methyl-3-pyridinyl)methyl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCCC[C@H](NC(=O)[C@@H]1C[C@]2(C=C(c3cccc(Cl)c3)NO2)CN1C(=O)[C@@H](NC(=O)OCc1cccnc1C)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIInChI=1S/C36H45ClN6O7/c1-6-9-26(29(44)32(46)39-25-13-14-25)40-31(45)28-18-36(17-27(42-50-36)22-10-7-12-24(37)16-22)20-43(28)33(47)30(35(3,4)5)41-34(48)49-19-23-11-8-15-38-21(23)2/h7-8,10-12,15-17,25-26,28,30,42H,6,9,13-14,18-20H2,1-5H3,(H,39,46)(H,40,45)(H,41,48)/t26-,28-,30+,36+/m0/s1
InChIKeyQDJOAKCIYVQTHE-DUSALVRLSA-N
MW709.24 g/mol
LogP3.73
Rot. Bonds12

About (2-methyl-3-pyridinyl)methyl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

(2-methyl-3-pyridinyl)methyl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 123692390) has the molecular formula C36H45ClN6O7 and a molecular weight of 709.24 g/mol. Its IUPAC name is (2-methyl-3-pyridinyl)methyl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name(2-methyl-3-pyridinyl)methyl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID123692390
Molecular FormulaC36H45ClN6O7
Molecular Weight709.24 g/mol
Exact Mass708.30
IUPAC Name(2-methyl-3-pyridinyl)methyl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCCC[C@H](NC(=O)[C@@H]1C[C@]2(C=C(c3cccc(Cl)c3)NO2)CN1C(=O)[C@@H](NC(=O)OCc1cccnc1C)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIInChI=1S/C36H45ClN6O7/c1-6-9-26(29(44)32(46)39-25-13-14-25)40-31(45)28-18-36(17-27(42-50-36)22-10-7-12-24(37)16-22)20-43(28)33(47)30(35(3,4)5)41-34(48)49-19-23-11-8-15-38-21(23)2/h7-8,10-12,15-17,25-26,28,30,42H,6,9,13-14,18-20H2,1-5H3,(H,39,46)(H,40,45)(H,41,48)/t26-,28-,30+,36+/m0/s1
InChIKeyQDJOAKCIYVQTHE-DUSALVRLSA-N
XLogP3.73
TPSA168.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.24
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (2-methyl-3-pyridinyl)methyl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-pyridinyl)methyl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of (2-methyl-3-pyridinyl)methyl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 123692390) is (2-methyl-3-pyridinyl)methyl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for (2-methyl-3-pyridinyl)methyl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for (2-methyl-3-pyridinyl)methyl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCC[C@H](NC(=O)[C@@H]1C[C@]2(C=C(c3cccc(Cl)c3)NO2)CN1C(=O)[C@@H](NC(=O)OCc1cccnc1C)C(C)(C)C)C(=O)C(=O)NC1CC1.
What is the InChIKey of (2-methyl-3-pyridinyl)methyl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is QDJOAKCIYVQTHE-DUSALVRLSA-N. The full InChI is InChI=1S/C36H45ClN6O7/c1-6-9-26(29(44)32(46)39-25-13-14-25)40-31(45)28-18-36(17-27(42-50-36)22-10-7-12-24(37)16-22)20-43(28)33(47)30(35(3,4)5)41-34(48)49-19-23-11-8-15-38-21(23)2/h7-8,10-12,15-17,25-26,28,30,42H,6,9,13-14,18-20H2,1-5H3,(H,39,46)(H,40,45)(H,41,48)/t26-,28-,30+,36+/m0/s1.
What are the key properties of (2-methyl-3-pyridinyl)methyl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
(2-methyl-3-pyridinyl)methyl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 709.24 g/mol, XLogP of 3.73, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-pyridinyl)methyl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123692390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).