benzyl N-[(8S,11S,14S)-11-(cyclohexylmethyl)-8-formyl-5,10,13-trioxo-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate

C29H39N7O6 — CID 127043301

IUPACbenzyl N-[(8S,11S,14S)-11-(cyclohexylmethyl)-8-formyl-5,10,13-trioxo-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate
SMILESO=C[C@@H]1CCC(=O)NCCn2cc(nn2)C[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N1
InChIInChI=1S/C29H39N7O6/c37-18-22-11-12-26(38)30-13-14-36-17-23(34-35-36)16-25(33-29(41)42-19-21-9-5-2-6-10-21)28(40)32-24(27(39)31-22)15-20-7-3-1-4-8-20/h2,5-6,9-10,17-18,20,22,24-25H,1,3-4,7-8,11-16,19H2,(H,30,38)(H,31,39)(H,32,40)(H,33,41)/t22-,24-,25-/m0/s1
InChIKeyJKQNMCSKFKROGB-HVCNVCAESA-N
MW581.67 g/mol
LogP1.16
Rot. Bonds6

About benzyl N-[(8S,11S,14S)-11-(cyclohexylmethyl)-8-formyl-5,10,13-trioxo-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate

benzyl N-[(8S,11S,14S)-11-(cyclohexylmethyl)-8-formyl-5,10,13-trioxo-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate (PubChem CID 127043301) has the molecular formula C29H39N7O6 and a molecular weight of 581.67 g/mol. Its IUPAC name is benzyl N-[(8S,11S,14S)-11-(cyclohexylmethyl)-8-formyl-5,10,13-trioxo-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(8S,11S,14S)-11-(cyclohexylmethyl)-8-formyl-5,10,13-trioxo-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate
PubChem CID127043301
Molecular FormulaC29H39N7O6
Molecular Weight581.67 g/mol
Exact Mass581.30
IUPAC Namebenzyl N-[(8S,11S,14S)-11-(cyclohexylmethyl)-8-formyl-5,10,13-trioxo-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate
SMILESO=C[C@@H]1CCC(=O)NCCn2cc(nn2)C[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N1
InChIInChI=1S/C29H39N7O6/c37-18-22-11-12-26(38)30-13-14-36-17-23(34-35-36)16-25(33-29(41)42-19-21-9-5-2-6-10-21)28(40)32-24(27(39)31-22)15-20-7-3-1-4-8-20/h2,5-6,9-10,17-18,20,22,24-25H,1,3-4,7-8,11-16,19H2,(H,30,38)(H,31,39)(H,32,40)(H,33,41)/t22-,24-,25-/m0/s1
InChIKeyJKQNMCSKFKROGB-HVCNVCAESA-N
XLogP1.16
TPSA173.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.67
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl N-[(8S,11S,14S)-11-(cyclohexylmethyl)-8-formyl-5,10,13-trioxo-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(8S,11S,14S)-11-(cyclohexylmethyl)-8-formyl-5,10,13-trioxo-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate?
The IUPAC name of benzyl N-[(8S,11S,14S)-11-(cyclohexylmethyl)-8-formyl-5,10,13-trioxo-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate (CID 127043301) is benzyl N-[(8S,11S,14S)-11-(cyclohexylmethyl)-8-formyl-5,10,13-trioxo-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate.
What is the SMILES notation for benzyl N-[(8S,11S,14S)-11-(cyclohexylmethyl)-8-formyl-5,10,13-trioxo-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate?
The canonical SMILES for benzyl N-[(8S,11S,14S)-11-(cyclohexylmethyl)-8-formyl-5,10,13-trioxo-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate is O=C[C@@H]1CCC(=O)NCCn2cc(nn2)C[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N1.
What is the InChIKey of benzyl N-[(8S,11S,14S)-11-(cyclohexylmethyl)-8-formyl-5,10,13-trioxo-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate?
The InChIKey is JKQNMCSKFKROGB-HVCNVCAESA-N. The full InChI is InChI=1S/C29H39N7O6/c37-18-22-11-12-26(38)30-13-14-36-17-23(34-35-36)16-25(33-29(41)42-19-21-9-5-2-6-10-21)28(40)32-24(27(39)31-22)15-20-7-3-1-4-8-20/h2,5-6,9-10,17-18,20,22,24-25H,1,3-4,7-8,11-16,19H2,(H,30,38)(H,31,39)(H,32,40)(H,33,41)/t22-,24-,25-/m0/s1.
What are the key properties of benzyl N-[(8S,11S,14S)-11-(cyclohexylmethyl)-8-formyl-5,10,13-trioxo-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate?
benzyl N-[(8S,11S,14S)-11-(cyclohexylmethyl)-8-formyl-5,10,13-trioxo-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate has a molecular weight of 581.67 g/mol, XLogP of 1.16, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(8S,11S,14S)-11-(cyclohexylmethyl)-8-formyl-5,10,13-trioxo-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate is sourced from PubChem (CID 127043301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).