tert-butyl N-[1-[(5S)-5-(4,5-dioxo-3-propylnon-8-enoyl)-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrol-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C32H52N2O7 — CID 58263316

IUPACtert-butyl N-[1-[(5S)-5-(4,5-dioxo-3-propylnon-8-enoyl)-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrol-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC=CCCC(=O)C(=O)C(CCC)CC(=O)[C@@H]1C2CCC(C)(C)OC2CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C32H52N2O7/c1-11-13-15-22(35)26(37)20(14-12-2)18-23(36)25-21-16-17-32(9,10)40-24(21)19-34(25)28(38)27(30(3,4)5)33-29(39)41-31(6,7)8/h11,20-21,24-25,27H,1,12-19H2,2-10H3,(H,33,39)/t20?,21?,24?,25-,27?/m0/s1
InChIKeyRQOCHLTVUYAAHV-NBACABFYSA-N
MW576.78 g/mol
LogP5.19
Rot. Bonds12

About tert-butyl N-[1-[(5S)-5-(4,5-dioxo-3-propylnon-8-enoyl)-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrol-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[(5S)-5-(4,5-dioxo-3-propylnon-8-enoyl)-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrol-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 58263316) has the molecular formula C32H52N2O7 and a molecular weight of 576.78 g/mol. Its IUPAC name is tert-butyl N-[1-[(5S)-5-(4,5-dioxo-3-propylnon-8-enoyl)-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrol-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(5S)-5-(4,5-dioxo-3-propylnon-8-enoyl)-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrol-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID58263316
Molecular FormulaC32H52N2O7
Molecular Weight576.78 g/mol
Exact Mass576.38
IUPAC Nametert-butyl N-[1-[(5S)-5-(4,5-dioxo-3-propylnon-8-enoyl)-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrol-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC=CCCC(=O)C(=O)C(CCC)CC(=O)[C@@H]1C2CCC(C)(C)OC2CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C32H52N2O7/c1-11-13-15-22(35)26(37)20(14-12-2)18-23(36)25-21-16-17-32(9,10)40-24(21)19-34(25)28(38)27(30(3,4)5)33-29(39)41-31(6,7)8/h11,20-21,24-25,27H,1,12-19H2,2-10H3,(H,33,39)/t20?,21?,24?,25-,27?/m0/s1
InChIKeyRQOCHLTVUYAAHV-NBACABFYSA-N
XLogP5.19
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.78
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(5S)-5-(4,5-dioxo-3-propylnon-8-enoyl)-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrol-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(5S)-5-(4,5-dioxo-3-propylnon-8-enoyl)-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrol-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 58263316) is tert-butyl N-[1-[(5S)-5-(4,5-dioxo-3-propylnon-8-enoyl)-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrol-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(5S)-5-(4,5-dioxo-3-propylnon-8-enoyl)-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrol-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(5S)-5-(4,5-dioxo-3-propylnon-8-enoyl)-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrol-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CCCC(=O)C(=O)C(CCC)CC(=O)[C@@H]1C2CCC(C)(C)OC2CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[(5S)-5-(4,5-dioxo-3-propylnon-8-enoyl)-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrol-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is RQOCHLTVUYAAHV-NBACABFYSA-N. The full InChI is InChI=1S/C32H52N2O7/c1-11-13-15-22(35)26(37)20(14-12-2)18-23(36)25-21-16-17-32(9,10)40-24(21)19-34(25)28(38)27(30(3,4)5)33-29(39)41-31(6,7)8/h11,20-21,24-25,27H,1,12-19H2,2-10H3,(H,33,39)/t20?,21?,24?,25-,27?/m0/s1.
What are the key properties of tert-butyl N-[1-[(5S)-5-(4,5-dioxo-3-propylnon-8-enoyl)-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrol-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[(5S)-5-(4,5-dioxo-3-propylnon-8-enoyl)-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrol-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 576.78 g/mol, XLogP of 5.19, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(5S)-5-(4,5-dioxo-3-propylnon-8-enoyl)-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrol-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58263316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).