benzyl N-[(8S,11S,14S)-8-formyl-11-(2-methylpropyl)-5,10,13-trioxo-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate

C26H35N7O6 — CID 127043300

IUPACbenzyl N-[(8S,11S,14S)-8-formyl-11-(2-methylpropyl)-5,10,13-trioxo-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2cn(nn2)CCNC(=O)CC[C@@H](C=O)NC1=O
InChIInChI=1S/C26H35N7O6/c1-17(2)12-21-24(36)28-19(15-34)8-9-23(35)27-10-11-33-14-20(31-32-33)13-22(25(37)29-21)30-26(38)39-16-18-6-4-3-5-7-18/h3-7,14-15,17,19,21-22H,8-13,16H2,1-2H3,(H,27,35)(H,28,36)(H,29,37)(H,30,38)/t19-,21-,22-/m0/s1
InChIKeyZCKNTGNLESCLDL-BVSLBCMMSA-N
MW541.61 g/mol
LogP0.24
Rot. Bonds6

About benzyl N-[(8S,11S,14S)-8-formyl-11-(2-methylpropyl)-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)-8-formyl-11-(2-methylpropyl)-5,10,13-trioxo-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate (PubChem CID 127043300) has the molecular formula C26H35N7O6 and a molecular weight of 541.61 g/mol. Its IUPAC name is benzyl N-[(8S,11S,14S)-8-formyl-11-(2-methylpropyl)-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)-8-formyl-11-(2-methylpropyl)-5,10,13-trioxo-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate
PubChem CID127043300
Molecular FormulaC26H35N7O6
Molecular Weight541.61 g/mol
Exact Mass541.26
IUPAC Namebenzyl N-[(8S,11S,14S)-8-formyl-11-(2-methylpropyl)-5,10,13-trioxo-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2cn(nn2)CCNC(=O)CC[C@@H](C=O)NC1=O
InChIInChI=1S/C26H35N7O6/c1-17(2)12-21-24(36)28-19(15-34)8-9-23(35)27-10-11-33-14-20(31-32-33)13-22(25(37)29-21)30-26(38)39-16-18-6-4-3-5-7-18/h3-7,14-15,17,19,21-22H,8-13,16H2,1-2H3,(H,27,35)(H,28,36)(H,29,37)(H,30,38)/t19-,21-,22-/m0/s1
InChIKeyZCKNTGNLESCLDL-BVSLBCMMSA-N
XLogP0.24
TPSA173.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.61
LogP ≤ 50.24
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)-8-formyl-11-(2-methylpropyl)-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)-8-formyl-11-(2-methylpropyl)-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)-8-formyl-11-(2-methylpropyl)-5,10,13-trioxo-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate (CID 127043300) is benzyl N-[(8S,11S,14S)-8-formyl-11-(2-methylpropyl)-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)-8-formyl-11-(2-methylpropyl)-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)-8-formyl-11-(2-methylpropyl)-5,10,13-trioxo-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate is CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2cn(nn2)CCNC(=O)CC[C@@H](C=O)NC1=O.
What is the InChIKey of benzyl N-[(8S,11S,14S)-8-formyl-11-(2-methylpropyl)-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 ZCKNTGNLESCLDL-BVSLBCMMSA-N. The full InChI is InChI=1S/C26H35N7O6/c1-17(2)12-21-24(36)28-19(15-34)8-9-23(35)27-10-11-33-14-20(31-32-33)13-22(25(37)29-21)30-26(38)39-16-18-6-4-3-5-7-18/h3-7,14-15,17,19,21-22H,8-13,16H2,1-2H3,(H,27,35)(H,28,36)(H,29,37)(H,30,38)/t19-,21-,22-/m0/s1.
What are the key properties of benzyl N-[(8S,11S,14S)-8-formyl-11-(2-methylpropyl)-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)-8-formyl-11-(2-methylpropyl)-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 541.61 g/mol, XLogP of 0.24, 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)-8-formyl-11-(2-methylpropyl)-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 127043300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).