benzyl N-[(7S,10S,13S)-7-formyl-10-(2-methylpropyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]carbamate

C29H37N3O6 — CID 24771859

IUPACbenzyl N-[(7S,10S,13S)-7-formyl-10-(2-methylpropyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]carbamate
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2ccc(cc2)OCCCC[C@@H](C=O)NC1=O
InChIInChI=1S/C29H37N3O6/c1-20(2)16-25-27(34)30-23(18-33)10-6-7-15-37-24-13-11-21(12-14-24)17-26(28(35)31-25)32-29(36)38-19-22-8-4-3-5-9-22/h3-5,8-9,11-14,18,20,23,25-26H,6-7,10,15-17,19H2,1-2H3,(H,30,34)(H,31,35)(H,32,36)/t23-,25-,26-/m0/s1
InChIKeyXDUMWRSQXUPAII-RNXOBYDBSA-N
MW523.63 g/mol
LogP3.30
Rot. Bonds6

About benzyl N-[(7S,10S,13S)-7-formyl-10-(2-methylpropyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]carbamate

benzyl N-[(7S,10S,13S)-7-formyl-10-(2-methylpropyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]carbamate (PubChem CID 24771859) has the molecular formula C29H37N3O6 and a molecular weight of 523.63 g/mol. Its IUPAC name is benzyl N-[(7S,10S,13S)-7-formyl-10-(2-methylpropyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(7S,10S,13S)-7-formyl-10-(2-methylpropyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]carbamate
PubChem CID24771859
Molecular FormulaC29H37N3O6
Molecular Weight523.63 g/mol
Exact Mass523.27
IUPAC Namebenzyl N-[(7S,10S,13S)-7-formyl-10-(2-methylpropyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]carbamate
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2ccc(cc2)OCCCC[C@@H](C=O)NC1=O
InChIInChI=1S/C29H37N3O6/c1-20(2)16-25-27(34)30-23(18-33)10-6-7-15-37-24-13-11-21(12-14-24)17-26(28(35)31-25)32-29(36)38-19-22-8-4-3-5-9-22/h3-5,8-9,11-14,18,20,23,25-26H,6-7,10,15-17,19H2,1-2H3,(H,30,34)(H,31,35)(H,32,36)/t23-,25-,26-/m0/s1
InChIKeyXDUMWRSQXUPAII-RNXOBYDBSA-N
XLogP3.30
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[(7S,10S,13S)-7-formyl-10-(2-methylpropyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]carbamate with MolForge

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Related Compounds

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CID 50919282
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CID 10343996
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CID 24970113
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CID 56926682

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(7S,10S,13S)-7-formyl-10-(2-methylpropyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]carbamate?
The IUPAC name of benzyl N-[(7S,10S,13S)-7-formyl-10-(2-methylpropyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]carbamate (CID 24771859) is benzyl N-[(7S,10S,13S)-7-formyl-10-(2-methylpropyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]carbamate.
What is the SMILES notation for benzyl N-[(7S,10S,13S)-7-formyl-10-(2-methylpropyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]carbamate?
The canonical SMILES for benzyl N-[(7S,10S,13S)-7-formyl-10-(2-methylpropyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]carbamate is CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2ccc(cc2)OCCCC[C@@H](C=O)NC1=O.
What is the InChIKey of benzyl N-[(7S,10S,13S)-7-formyl-10-(2-methylpropyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]carbamate?
The InChIKey is XDUMWRSQXUPAII-RNXOBYDBSA-N. The full InChI is InChI=1S/C29H37N3O6/c1-20(2)16-25-27(34)30-23(18-33)10-6-7-15-37-24-13-11-21(12-14-24)17-26(28(35)31-25)32-29(36)38-19-22-8-4-3-5-9-22/h3-5,8-9,11-14,18,20,23,25-26H,6-7,10,15-17,19H2,1-2H3,(H,30,34)(H,31,35)(H,32,36)/t23-,25-,26-/m0/s1.
What are the key properties of benzyl N-[(7S,10S,13S)-7-formyl-10-(2-methylpropyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]carbamate?
benzyl N-[(7S,10S,13S)-7-formyl-10-(2-methylpropyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]carbamate has a molecular weight of 523.63 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(7S,10S,13S)-7-formyl-10-(2-methylpropyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]carbamate is sourced from PubChem (CID 24771859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).