methyl (2Z,5S,11S,14S)-14-benzyl-11-(2-methylpropyl)-6,9,12,15,18-pentaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-ene-2-carboxylate

C28H40N6O7 — CID 102353441

IUPACmethyl (2Z,5S,11S,14S)-14-benzyl-11-(2-methylpropyl)-6,9,12,15,18-pentaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-ene-2-carboxylate
SMILESCOC(=O)/C1=C/N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N1
InChIInChI=1S/C28H40N6O7/c1-16(2)11-19-26(38)34-20(12-18-9-7-6-8-10-18)25(37)30-14-23(36)33-21(28(40)41-5)13-29-24(17(3)4)27(39)31-15-22(35)32-19/h6-10,13,16-17,19-20,24,29H,11-12,14-15H2,1-5H3,(H,30,37)(H,31,39)(H,32,35)(H,33,36)(H,34,38)/b21-13-/t19-,20-,24-/m0/s1
InChIKeyIUXQQTBNOSTFME-QUHHVGQASA-N
MW572.66 g/mol
LogP-0.76
Rot. Bonds6

About methyl (2Z,5S,11S,14S)-14-benzyl-11-(2-methylpropyl)-6,9,12,15,18-pentaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-ene-2-carboxylate

methyl (2Z,5S,11S,14S)-14-benzyl-11-(2-methylpropyl)-6,9,12,15,18-pentaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-ene-2-carboxylate (PubChem CID 102353441) has the molecular formula C28H40N6O7 and a molecular weight of 572.66 g/mol. Its IUPAC name is methyl (2Z,5S,11S,14S)-14-benzyl-11-(2-methylpropyl)-6,9,12,15,18-pentaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2Z,5S,11S,14S)-14-benzyl-11-(2-methylpropyl)-6,9,12,15,18-pentaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-ene-2-carboxylate
PubChem CID102353441
Molecular FormulaC28H40N6O7
Molecular Weight572.66 g/mol
Exact Mass572.30
IUPAC Namemethyl (2Z,5S,11S,14S)-14-benzyl-11-(2-methylpropyl)-6,9,12,15,18-pentaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-ene-2-carboxylate
SMILESCOC(=O)/C1=C/N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N1
InChIInChI=1S/C28H40N6O7/c1-16(2)11-19-26(38)34-20(12-18-9-7-6-8-10-18)25(37)30-14-23(36)33-21(28(40)41-5)13-29-24(17(3)4)27(39)31-15-22(35)32-19/h6-10,13,16-17,19-20,24,29H,11-12,14-15H2,1-5H3,(H,30,37)(H,31,39)(H,32,35)(H,33,36)(H,34,38)/b21-13-/t19-,20-,24-/m0/s1
InChIKeyIUXQQTBNOSTFME-QUHHVGQASA-N
XLogP-0.76
TPSA183.83 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.66
LogP ≤ 5-0.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze methyl (2Z,5S,11S,14S)-14-benzyl-11-(2-methylpropyl)-6,9,12,15,18-pentaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z,5S,11S,14S)-14-benzyl-11-(2-methylpropyl)-6,9,12,15,18-pentaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-ene-2-carboxylate?
The IUPAC name of methyl (2Z,5S,11S,14S)-14-benzyl-11-(2-methylpropyl)-6,9,12,15,18-pentaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-ene-2-carboxylate (CID 102353441) is methyl (2Z,5S,11S,14S)-14-benzyl-11-(2-methylpropyl)-6,9,12,15,18-pentaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-ene-2-carboxylate.
What is the SMILES notation for methyl (2Z,5S,11S,14S)-14-benzyl-11-(2-methylpropyl)-6,9,12,15,18-pentaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-ene-2-carboxylate?
The canonical SMILES for methyl (2Z,5S,11S,14S)-14-benzyl-11-(2-methylpropyl)-6,9,12,15,18-pentaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-ene-2-carboxylate is COC(=O)/C1=C/N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N1.
What is the InChIKey of methyl (2Z,5S,11S,14S)-14-benzyl-11-(2-methylpropyl)-6,9,12,15,18-pentaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-ene-2-carboxylate?
The InChIKey is IUXQQTBNOSTFME-QUHHVGQASA-N. The full InChI is InChI=1S/C28H40N6O7/c1-16(2)11-19-26(38)34-20(12-18-9-7-6-8-10-18)25(37)30-14-23(36)33-21(28(40)41-5)13-29-24(17(3)4)27(39)31-15-22(35)32-19/h6-10,13,16-17,19-20,24,29H,11-12,14-15H2,1-5H3,(H,30,37)(H,31,39)(H,32,35)(H,33,36)(H,34,38)/b21-13-/t19-,20-,24-/m0/s1.
What are the key properties of methyl (2Z,5S,11S,14S)-14-benzyl-11-(2-methylpropyl)-6,9,12,15,18-pentaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-ene-2-carboxylate?
methyl (2Z,5S,11S,14S)-14-benzyl-11-(2-methylpropyl)-6,9,12,15,18-pentaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-ene-2-carboxylate has a molecular weight of 572.66 g/mol, XLogP of -0.76, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,5S,11S,14S)-14-benzyl-11-(2-methylpropyl)-6,9,12,15,18-pentaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-ene-2-carboxylate is sourced from PubChem (CID 102353441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).