(11S,14S)-N-[(2-chlorophenyl)methyl]-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-13,16-dioxo-2,9-dioxa-12,15-diazabicyclo[15.4.0]henicosa-1(21),17,19-triene-11-carboxamide

C32H43ClN4O6 — CID 155567911

IUPAC(11S,14S)-N-[(2-chlorophenyl)methyl]-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-13,16-dioxo-2,9-dioxa-12,15-diazabicyclo[15.4.0]henicosa-1(21),17,19-triene-11-carboxamide
SMILESCC(C)(C)CNC(=O)C[C@@H]1NC(=O)c2ccccc2OCCCCCCOC[C@@H](C(=O)NCc2ccccc2Cl)NC1=O
InChIInChI=1S/C32H43ClN4O6/c1-32(2,3)21-35-28(38)18-25-31(41)37-26(30(40)34-19-22-12-6-8-14-24(22)33)20-42-16-10-4-5-11-17-43-27-15-9-7-13-23(27)29(39)36-25/h6-9,12-15,25-26H,4-5,10-11,16-21H2,1-3H3,(H,34,40)(H,35,38)(H,36,39)(H,37,41)/t25-,26-/m0/s1
InChIKeyMEKAUDMUSNXQHA-UIOOFZCWSA-N
MW615.17 g/mol
LogP3.76
Rot. Bonds6

About (11S,14S)-N-[(2-chlorophenyl)methyl]-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-13,16-dioxo-2,9-dioxa-12,15-diazabicyclo[15.4.0]henicosa-1(21),17,19-triene-11-carboxamide

(11S,14S)-N-[(2-chlorophenyl)methyl]-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-13,16-dioxo-2,9-dioxa-12,15-diazabicyclo[15.4.0]henicosa-1(21),17,19-triene-11-carboxamide (PubChem CID 155567911) has the molecular formula C32H43ClN4O6 and a molecular weight of 615.17 g/mol. Its IUPAC name is (11S,14S)-N-[(2-chlorophenyl)methyl]-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-13,16-dioxo-2,9-dioxa-12,15-diazabicyclo[15.4.0]henicosa-1(21),17,19-triene-11-carboxamide.

Molecular Properties

Compound Name(11S,14S)-N-[(2-chlorophenyl)methyl]-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-13,16-dioxo-2,9-dioxa-12,15-diazabicyclo[15.4.0]henicosa-1(21),17,19-triene-11-carboxamide
PubChem CID155567911
Molecular FormulaC32H43ClN4O6
Molecular Weight615.17 g/mol
Exact Mass614.29
IUPAC Name(11S,14S)-N-[(2-chlorophenyl)methyl]-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-13,16-dioxo-2,9-dioxa-12,15-diazabicyclo[15.4.0]henicosa-1(21),17,19-triene-11-carboxamide
SMILESCC(C)(C)CNC(=O)C[C@@H]1NC(=O)c2ccccc2OCCCCCCOC[C@@H](C(=O)NCc2ccccc2Cl)NC1=O
InChIInChI=1S/C32H43ClN4O6/c1-32(2,3)21-35-28(38)18-25-31(41)37-26(30(40)34-19-22-12-6-8-14-24(22)33)20-42-16-10-4-5-11-17-43-27-15-9-7-13-23(27)29(39)36-25/h6-9,12-15,25-26H,4-5,10-11,16-21H2,1-3H3,(H,34,40)(H,35,38)(H,36,39)(H,37,41)/t25-,26-/m0/s1
InChIKeyMEKAUDMUSNXQHA-UIOOFZCWSA-N
XLogP3.76
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.17
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (11S,14S)-N-[(2-chlorophenyl)methyl]-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-13,16-dioxo-2,9-dioxa-12,15-diazabicyclo[15.4.0]henicosa-1(21),17,19-triene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S,14S)-N-[(2-chlorophenyl)methyl]-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-13,16-dioxo-2,9-dioxa-12,15-diazabicyclo[15.4.0]henicosa-1(21),17,19-triene-11-carboxamide?
The IUPAC name of (11S,14S)-N-[(2-chlorophenyl)methyl]-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-13,16-dioxo-2,9-dioxa-12,15-diazabicyclo[15.4.0]henicosa-1(21),17,19-triene-11-carboxamide (CID 155567911) is (11S,14S)-N-[(2-chlorophenyl)methyl]-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-13,16-dioxo-2,9-dioxa-12,15-diazabicyclo[15.4.0]henicosa-1(21),17,19-triene-11-carboxamide.
What is the SMILES notation for (11S,14S)-N-[(2-chlorophenyl)methyl]-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-13,16-dioxo-2,9-dioxa-12,15-diazabicyclo[15.4.0]henicosa-1(21),17,19-triene-11-carboxamide?
The canonical SMILES for (11S,14S)-N-[(2-chlorophenyl)methyl]-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-13,16-dioxo-2,9-dioxa-12,15-diazabicyclo[15.4.0]henicosa-1(21),17,19-triene-11-carboxamide is CC(C)(C)CNC(=O)C[C@@H]1NC(=O)c2ccccc2OCCCCCCOC[C@@H](C(=O)NCc2ccccc2Cl)NC1=O.
What is the InChIKey of (11S,14S)-N-[(2-chlorophenyl)methyl]-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-13,16-dioxo-2,9-dioxa-12,15-diazabicyclo[15.4.0]henicosa-1(21),17,19-triene-11-carboxamide?
The InChIKey is MEKAUDMUSNXQHA-UIOOFZCWSA-N. The full InChI is InChI=1S/C32H43ClN4O6/c1-32(2,3)21-35-28(38)18-25-31(41)37-26(30(40)34-19-22-12-6-8-14-24(22)33)20-42-16-10-4-5-11-17-43-27-15-9-7-13-23(27)29(39)36-25/h6-9,12-15,25-26H,4-5,10-11,16-21H2,1-3H3,(H,34,40)(H,35,38)(H,36,39)(H,37,41)/t25-,26-/m0/s1.
What are the key properties of (11S,14S)-N-[(2-chlorophenyl)methyl]-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-13,16-dioxo-2,9-dioxa-12,15-diazabicyclo[15.4.0]henicosa-1(21),17,19-triene-11-carboxamide?
(11S,14S)-N-[(2-chlorophenyl)methyl]-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-13,16-dioxo-2,9-dioxa-12,15-diazabicyclo[15.4.0]henicosa-1(21),17,19-triene-11-carboxamide has a molecular weight of 615.17 g/mol, XLogP of 3.76, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,14S)-N-[(2-chlorophenyl)methyl]-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-13,16-dioxo-2,9-dioxa-12,15-diazabicyclo[15.4.0]henicosa-1(21),17,19-triene-11-carboxamide is sourced from PubChem (CID 155567911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).