benzyl N-[(10S,13S,16S)-10-formyl-13-(2-methylpropyl)-7,12,15-trioxo-1,6,11,14,19,20-hexazabicyclo[16.2.1]henicosa-18(21),19-dien-16-yl]carbamate

C28H39N7O6 — CID 127043304

IUPACbenzyl N-[(10S,13S,16S)-10-formyl-13-(2-methylpropyl)-7,12,15-trioxo-1,6,11,14,19,20-hexazabicyclo[16.2.1]henicosa-18(21),19-dien-16-yl]carbamate
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2cn(nn2)CCCCNC(=O)CC[C@@H](C=O)NC1=O
InChIInChI=1S/C28H39N7O6/c1-19(2)14-23-26(38)30-21(17-36)10-11-25(37)29-12-6-7-13-35-16-22(33-34-35)15-24(27(39)31-23)32-28(40)41-18-20-8-4-3-5-9-20/h3-5,8-9,16-17,19,21,23-24H,6-7,10-15,18H2,1-2H3,(H,29,37)(H,30,38)(H,31,39)(H,32,40)/t21-,23-,24-/m0/s1
InChIKeyHZERFNBUJNSOMT-XWGVYQGASA-N
MW569.66 g/mol
LogP1.02
Rot. Bonds6

About benzyl N-[(10S,13S,16S)-10-formyl-13-(2-methylpropyl)-7,12,15-trioxo-1,6,11,14,19,20-hexazabicyclo[16.2.1]henicosa-18(21),19-dien-16-yl]carbamate

benzyl N-[(10S,13S,16S)-10-formyl-13-(2-methylpropyl)-7,12,15-trioxo-1,6,11,14,19,20-hexazabicyclo[16.2.1]henicosa-18(21),19-dien-16-yl]carbamate (PubChem CID 127043304) has the molecular formula C28H39N7O6 and a molecular weight of 569.66 g/mol. Its IUPAC name is benzyl N-[(10S,13S,16S)-10-formyl-13-(2-methylpropyl)-7,12,15-trioxo-1,6,11,14,19,20-hexazabicyclo[16.2.1]henicosa-18(21),19-dien-16-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(10S,13S,16S)-10-formyl-13-(2-methylpropyl)-7,12,15-trioxo-1,6,11,14,19,20-hexazabicyclo[16.2.1]henicosa-18(21),19-dien-16-yl]carbamate
PubChem CID127043304
Molecular FormulaC28H39N7O6
Molecular Weight569.66 g/mol
Exact Mass569.30
IUPAC Namebenzyl N-[(10S,13S,16S)-10-formyl-13-(2-methylpropyl)-7,12,15-trioxo-1,6,11,14,19,20-hexazabicyclo[16.2.1]henicosa-18(21),19-dien-16-yl]carbamate
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2cn(nn2)CCCCNC(=O)CC[C@@H](C=O)NC1=O
InChIInChI=1S/C28H39N7O6/c1-19(2)14-23-26(38)30-21(17-36)10-11-25(37)29-12-6-7-13-35-16-22(33-34-35)15-24(27(39)31-23)32-28(40)41-18-20-8-4-3-5-9-20/h3-5,8-9,16-17,19,21,23-24H,6-7,10-15,18H2,1-2H3,(H,29,37)(H,30,38)(H,31,39)(H,32,40)/t21-,23-,24-/m0/s1
InChIKeyHZERFNBUJNSOMT-XWGVYQGASA-N
XLogP1.02
TPSA173.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.66
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl N-[(10S,13S,16S)-10-formyl-13-(2-methylpropyl)-7,12,15-trioxo-1,6,11,14,19,20-hexazabicyclo[16.2.1]henicosa-18(21),19-dien-16-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(10S,13S,16S)-10-formyl-13-(2-methylpropyl)-7,12,15-trioxo-1,6,11,14,19,20-hexazabicyclo[16.2.1]henicosa-18(21),19-dien-16-yl]carbamate?
The IUPAC name of benzyl N-[(10S,13S,16S)-10-formyl-13-(2-methylpropyl)-7,12,15-trioxo-1,6,11,14,19,20-hexazabicyclo[16.2.1]henicosa-18(21),19-dien-16-yl]carbamate (CID 127043304) is benzyl N-[(10S,13S,16S)-10-formyl-13-(2-methylpropyl)-7,12,15-trioxo-1,6,11,14,19,20-hexazabicyclo[16.2.1]henicosa-18(21),19-dien-16-yl]carbamate.
What is the SMILES notation for benzyl N-[(10S,13S,16S)-10-formyl-13-(2-methylpropyl)-7,12,15-trioxo-1,6,11,14,19,20-hexazabicyclo[16.2.1]henicosa-18(21),19-dien-16-yl]carbamate?
The canonical SMILES for benzyl N-[(10S,13S,16S)-10-formyl-13-(2-methylpropyl)-7,12,15-trioxo-1,6,11,14,19,20-hexazabicyclo[16.2.1]henicosa-18(21),19-dien-16-yl]carbamate is CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2cn(nn2)CCCCNC(=O)CC[C@@H](C=O)NC1=O.
What is the InChIKey of benzyl N-[(10S,13S,16S)-10-formyl-13-(2-methylpropyl)-7,12,15-trioxo-1,6,11,14,19,20-hexazabicyclo[16.2.1]henicosa-18(21),19-dien-16-yl]carbamate?
The InChIKey is HZERFNBUJNSOMT-XWGVYQGASA-N. The full InChI is InChI=1S/C28H39N7O6/c1-19(2)14-23-26(38)30-21(17-36)10-11-25(37)29-12-6-7-13-35-16-22(33-34-35)15-24(27(39)31-23)32-28(40)41-18-20-8-4-3-5-9-20/h3-5,8-9,16-17,19,21,23-24H,6-7,10-15,18H2,1-2H3,(H,29,37)(H,30,38)(H,31,39)(H,32,40)/t21-,23-,24-/m0/s1.
What are the key properties of benzyl N-[(10S,13S,16S)-10-formyl-13-(2-methylpropyl)-7,12,15-trioxo-1,6,11,14,19,20-hexazabicyclo[16.2.1]henicosa-18(21),19-dien-16-yl]carbamate?
benzyl N-[(10S,13S,16S)-10-formyl-13-(2-methylpropyl)-7,12,15-trioxo-1,6,11,14,19,20-hexazabicyclo[16.2.1]henicosa-18(21),19-dien-16-yl]carbamate has a molecular weight of 569.66 g/mol, XLogP of 1.02, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(10S,13S,16S)-10-formyl-13-(2-methylpropyl)-7,12,15-trioxo-1,6,11,14,19,20-hexazabicyclo[16.2.1]henicosa-18(21),19-dien-16-yl]carbamate is sourced from PubChem (CID 127043304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).