benzyl N-[(9R,12S,15S)-9-formyl-15-methyl-12-(2-methylpropyl)-11,14-dioxo-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]carbamate

C31H41N3O6S — CID 24965843

IUPACbenzyl N-[(9R,12S,15S)-9-formyl-15-methyl-12-(2-methylpropyl)-11,14-dioxo-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]carbamate
SMILESCC(C)C[C@@H]1NC(=O)[C@@](C)(NC(=O)OCc2ccccc2)Cc2ccc(cc2)OCCCCSC[C@@H](C=O)NC1=O
InChIInChI=1S/C31H41N3O6S/c1-22(2)17-27-28(36)32-25(19-35)21-41-16-8-7-15-39-26-13-11-23(12-14-26)18-31(3,29(37)33-27)34-30(38)40-20-24-9-5-4-6-10-24/h4-6,9-14,19,22,25,27H,7-8,15-18,20-21H2,1-3H3,(H,32,36)(H,33,37)(H,34,38)/t25-,27+,31+/m1/s1
InChIKeyGIRUMJLRWSNLTR-NFWIRQETSA-N
MW583.75 g/mol
LogP4.03
Rot. Bonds6

About benzyl N-[(9R,12S,15S)-9-formyl-15-methyl-12-(2-methylpropyl)-11,14-dioxo-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]carbamate

benzyl N-[(9R,12S,15S)-9-formyl-15-methyl-12-(2-methylpropyl)-11,14-dioxo-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]carbamate (PubChem CID 24965843) has the molecular formula C31H41N3O6S and a molecular weight of 583.75 g/mol. Its IUPAC name is benzyl N-[(9R,12S,15S)-9-formyl-15-methyl-12-(2-methylpropyl)-11,14-dioxo-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(9R,12S,15S)-9-formyl-15-methyl-12-(2-methylpropyl)-11,14-dioxo-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]carbamate
PubChem CID24965843
Molecular FormulaC31H41N3O6S
Molecular Weight583.75 g/mol
Exact Mass583.27
IUPAC Namebenzyl N-[(9R,12S,15S)-9-formyl-15-methyl-12-(2-methylpropyl)-11,14-dioxo-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]carbamate
SMILESCC(C)C[C@@H]1NC(=O)[C@@](C)(NC(=O)OCc2ccccc2)Cc2ccc(cc2)OCCCCSC[C@@H](C=O)NC1=O
InChIInChI=1S/C31H41N3O6S/c1-22(2)17-27-28(36)32-25(19-35)21-41-16-8-7-15-39-26-13-11-23(12-14-26)18-31(3,29(37)33-27)34-30(38)40-20-24-9-5-4-6-10-24/h4-6,9-14,19,22,25,27H,7-8,15-18,20-21H2,1-3H3,(H,32,36)(H,33,37)(H,34,38)/t25-,27+,31+/m1/s1
InChIKeyGIRUMJLRWSNLTR-NFWIRQETSA-N
XLogP4.03
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.75
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl N-[(9R,12S,15S)-9-formyl-15-methyl-12-(2-methylpropyl)-11,14-dioxo-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]carbamate with MolForge

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Related Compounds

benzyl 2-[(8R,11S,14R)-8-ethyl-11-(2-methylpropyl)-10,13-dioxo-2-oxa-12-azabicyclo[14.2.2]icosa-1(18),16,19-trien-14-yl]acetate
CID 58115108
(7R,10S,13S)-7-acetyl-13-[(4-fluorophenyl)sulfonylmethyl]-10-(2-methylpropyl)-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),15,18-triene-9,12-dione;(7R,10S,13R)-7-acetyl-13-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-10-propan-2-yl-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),15,18-triene-9,12-dione;benzyl 2-[(7R,10S,13R)-7-acetyl-9,12-dioxo-10-propan-2-yl-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]acetate;benzyl 2-[(9R,12S,15R)-9-acetyl-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-13-azabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]acetate;benzyl 2-[(8R,11S,14R)-8-acetyl-11-(2-methylpropyl)-10,13-dioxo-2-oxa-12-azabicyclo[14.2.2]icosa-1(18),16,19-trien-14-yl]acetate
CID 158789759
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benzyl N-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]carbamate
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[(2R)-2-[(1R,2S)-2-(phenylmethoxycarbonylamino)-2-prop-2-enylcyclopentyl]propyl] acetate
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benzyl N-[(13S,16S,19S)-16-[(2S)-butan-2-yl]-19-formyl-14,17-dioxo-2-oxa-6,7,8,15,18-pentazatricyclo[19.2.2.04,8]pentacosa-1(24),4,6,21(25),22-pentaen-13-yl]carbamate
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benzyl N-[(12S,15S,18S)-12-formyl-15-(2-methylpropyl)-9,14,17-trioxo-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate
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CID 67320472
benzyl N-[4-[(2S,5S,8S,11S,14S)-11-benzyl-8,14-bis(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate
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CID 90277124
CID 90277124

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(9R,12S,15S)-9-formyl-15-methyl-12-(2-methylpropyl)-11,14-dioxo-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]carbamate?
The IUPAC name of benzyl N-[(9R,12S,15S)-9-formyl-15-methyl-12-(2-methylpropyl)-11,14-dioxo-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]carbamate (CID 24965843) is benzyl N-[(9R,12S,15S)-9-formyl-15-methyl-12-(2-methylpropyl)-11,14-dioxo-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]carbamate.
What is the SMILES notation for benzyl N-[(9R,12S,15S)-9-formyl-15-methyl-12-(2-methylpropyl)-11,14-dioxo-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]carbamate?
The canonical SMILES for benzyl N-[(9R,12S,15S)-9-formyl-15-methyl-12-(2-methylpropyl)-11,14-dioxo-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]carbamate is CC(C)C[C@@H]1NC(=O)[C@@](C)(NC(=O)OCc2ccccc2)Cc2ccc(cc2)OCCCCSC[C@@H](C=O)NC1=O.
What is the InChIKey of benzyl N-[(9R,12S,15S)-9-formyl-15-methyl-12-(2-methylpropyl)-11,14-dioxo-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]carbamate?
The InChIKey is GIRUMJLRWSNLTR-NFWIRQETSA-N. The full InChI is InChI=1S/C31H41N3O6S/c1-22(2)17-27-28(36)32-25(19-35)21-41-16-8-7-15-39-26-13-11-23(12-14-26)18-31(3,29(37)33-27)34-30(38)40-20-24-9-5-4-6-10-24/h4-6,9-14,19,22,25,27H,7-8,15-18,20-21H2,1-3H3,(H,32,36)(H,33,37)(H,34,38)/t25-,27+,31+/m1/s1.
What are the key properties of benzyl N-[(9R,12S,15S)-9-formyl-15-methyl-12-(2-methylpropyl)-11,14-dioxo-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]carbamate?
benzyl N-[(9R,12S,15S)-9-formyl-15-methyl-12-(2-methylpropyl)-11,14-dioxo-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]carbamate has a molecular weight of 583.75 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(9R,12S,15S)-9-formyl-15-methyl-12-(2-methylpropyl)-11,14-dioxo-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]carbamate is sourced from PubChem (CID 24965843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).