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

C28H35N3O6 — CID 57390763

IUPACbenzyl N-[(7S,10S,13S)-7-formyl-9,12-dioxo-10-propan-2-yl-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]carbamate
SMILESCC(C)[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2ccc(cc2)OCCCC[C@@H](C=O)NC1=O
InChIInChI=1S/C28H35N3O6/c1-19(2)25-27(34)29-22(17-32)10-6-7-15-36-23-13-11-20(12-14-23)16-24(26(33)31-25)30-28(35)37-18-21-8-4-3-5-9-21/h3-5,8-9,11-14,17,19,22,24-25H,6-7,10,15-16,18H2,1-2H3,(H,29,34)(H,30,35)(H,31,33)/t22-,24-,25-/m0/s1
InChIKeyKWIMSNWCFJCSKX-HVCNVCAESA-N
MW509.60 g/mol
LogP2.91
Rot. Bonds5

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

benzyl N-[(7S,10S,13S)-7-formyl-9,12-dioxo-10-propan-2-yl-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]carbamate (PubChem CID 57390763) has the molecular formula C28H35N3O6 and a molecular weight of 509.60 g/mol. Its IUPAC name is benzyl N-[(7S,10S,13S)-7-formyl-9,12-dioxo-10-propan-2-yl-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-9,12-dioxo-10-propan-2-yl-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]carbamate
PubChem CID57390763
Molecular FormulaC28H35N3O6
Molecular Weight509.60 g/mol
Exact Mass509.25
IUPAC Namebenzyl N-[(7S,10S,13S)-7-formyl-9,12-dioxo-10-propan-2-yl-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]carbamate
SMILESCC(C)[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2ccc(cc2)OCCCC[C@@H](C=O)NC1=O
InChIInChI=1S/C28H35N3O6/c1-19(2)25-27(34)29-22(17-32)10-6-7-15-36-23-13-11-20(12-14-23)16-24(26(33)31-25)30-28(35)37-18-21-8-4-3-5-9-21/h3-5,8-9,11-14,17,19,22,24-25H,6-7,10,15-16,18H2,1-2H3,(H,29,34)(H,30,35)(H,31,33)/t22-,24-,25-/m0/s1
InChIKeyKWIMSNWCFJCSKX-HVCNVCAESA-N
XLogP2.91
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 52.91
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-9,12-dioxo-10-propan-2-yl-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(7S,10S,13S)-7-formyl-9,12-dioxo-10-propan-2-yl-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-9,12-dioxo-10-propan-2-yl-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]carbamate (CID 57390763) is benzyl N-[(7S,10S,13S)-7-formyl-9,12-dioxo-10-propan-2-yl-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-9,12-dioxo-10-propan-2-yl-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-9,12-dioxo-10-propan-2-yl-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]carbamate is CC(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-9,12-dioxo-10-propan-2-yl-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]carbamate?
The InChIKey is KWIMSNWCFJCSKX-HVCNVCAESA-N. The full InChI is InChI=1S/C28H35N3O6/c1-19(2)25-27(34)29-22(17-32)10-6-7-15-36-23-13-11-20(12-14-23)16-24(26(33)31-25)30-28(35)37-18-21-8-4-3-5-9-21/h3-5,8-9,11-14,17,19,22,24-25H,6-7,10,15-16,18H2,1-2H3,(H,29,34)(H,30,35)(H,31,33)/t22-,24-,25-/m0/s1.
What are the key properties of benzyl N-[(7S,10S,13S)-7-formyl-9,12-dioxo-10-propan-2-yl-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]carbamate?
benzyl N-[(7S,10S,13S)-7-formyl-9,12-dioxo-10-propan-2-yl-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]carbamate has a molecular weight of 509.60 g/mol, XLogP of 2.91, 5 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-9,12-dioxo-10-propan-2-yl-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]carbamate is sourced from PubChem (CID 57390763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).