methyl (2R,9S,12S)-12-amino-2-benzyl-3,11,18-trioxo-1,4,10,17,23,24-hexazabicyclo[19.3.0]tetracosa-21,23-diene-9-carboxylate

C27H39N7O5 — CID 162409447

IUPACmethyl (2R,9S,12S)-12-amino-2-benzyl-3,11,18-trioxo-1,4,10,17,23,24-hexazabicyclo[19.3.0]tetracosa-21,23-diene-9-carboxylate
SMILESCOC(=O)[C@@H]1CCCCNC(=O)[C@@H](Cc2ccccc2)n2nncc2CCC(=O)NCCCC[C@H](N)C(=O)N1
InChIInChI=1S/C27H39N7O5/c1-39-27(38)22-12-6-8-16-30-26(37)23(17-19-9-3-2-4-10-19)34-20(18-31-33-34)13-14-24(35)29-15-7-5-11-21(28)25(36)32-22/h2-4,9-10,18,21-23H,5-8,11-17,28H2,1H3,(H,29,35)(H,30,37)(H,32,36)/t21-,22-,23+/m0/s1
InChIKeyYGGXWTDKKSRXAC-RJGXRXQPSA-N
MW541.65 g/mol
LogP0.57
Rot. Bonds3

About methyl (2R,9S,12S)-12-amino-2-benzyl-3,11,18-trioxo-1,4,10,17,23,24-hexazabicyclo[19.3.0]tetracosa-21,23-diene-9-carboxylate

methyl (2R,9S,12S)-12-amino-2-benzyl-3,11,18-trioxo-1,4,10,17,23,24-hexazabicyclo[19.3.0]tetracosa-21,23-diene-9-carboxylate (PubChem CID 162409447) has the molecular formula C27H39N7O5 and a molecular weight of 541.65 g/mol. Its IUPAC name is methyl (2R,9S,12S)-12-amino-2-benzyl-3,11,18-trioxo-1,4,10,17,23,24-hexazabicyclo[19.3.0]tetracosa-21,23-diene-9-carboxylate.

Molecular Properties

Compound Namemethyl (2R,9S,12S)-12-amino-2-benzyl-3,11,18-trioxo-1,4,10,17,23,24-hexazabicyclo[19.3.0]tetracosa-21,23-diene-9-carboxylate
PubChem CID162409447
Molecular FormulaC27H39N7O5
Molecular Weight541.65 g/mol
Exact Mass541.30
IUPAC Namemethyl (2R,9S,12S)-12-amino-2-benzyl-3,11,18-trioxo-1,4,10,17,23,24-hexazabicyclo[19.3.0]tetracosa-21,23-diene-9-carboxylate
SMILESCOC(=O)[C@@H]1CCCCNC(=O)[C@@H](Cc2ccccc2)n2nncc2CCC(=O)NCCCC[C@H](N)C(=O)N1
InChIInChI=1S/C27H39N7O5/c1-39-27(38)22-12-6-8-16-30-26(37)23(17-19-9-3-2-4-10-19)34-20(18-31-33-34)13-14-24(35)29-15-7-5-11-21(28)25(36)32-22/h2-4,9-10,18,21-23H,5-8,11-17,28H2,1H3,(H,29,35)(H,30,37)(H,32,36)/t21-,22-,23+/m0/s1
InChIKeyYGGXWTDKKSRXAC-RJGXRXQPSA-N
XLogP0.57
TPSA170.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl (2R,9S,12S)-12-amino-2-benzyl-3,11,18-trioxo-1,4,10,17,23,24-hexazabicyclo[19.3.0]tetracosa-21,23-diene-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R,9S,12S)-12-amino-2-benzyl-3,11,18-trioxo-1,4,10,17,23,24-hexazabicyclo[19.3.0]tetracosa-21,23-diene-9-carboxylate?
The IUPAC name of methyl (2R,9S,12S)-12-amino-2-benzyl-3,11,18-trioxo-1,4,10,17,23,24-hexazabicyclo[19.3.0]tetracosa-21,23-diene-9-carboxylate (CID 162409447) is methyl (2R,9S,12S)-12-amino-2-benzyl-3,11,18-trioxo-1,4,10,17,23,24-hexazabicyclo[19.3.0]tetracosa-21,23-diene-9-carboxylate.
What is the SMILES notation for methyl (2R,9S,12S)-12-amino-2-benzyl-3,11,18-trioxo-1,4,10,17,23,24-hexazabicyclo[19.3.0]tetracosa-21,23-diene-9-carboxylate?
The canonical SMILES for methyl (2R,9S,12S)-12-amino-2-benzyl-3,11,18-trioxo-1,4,10,17,23,24-hexazabicyclo[19.3.0]tetracosa-21,23-diene-9-carboxylate is COC(=O)[C@@H]1CCCCNC(=O)[C@@H](Cc2ccccc2)n2nncc2CCC(=O)NCCCC[C@H](N)C(=O)N1.
What is the InChIKey of methyl (2R,9S,12S)-12-amino-2-benzyl-3,11,18-trioxo-1,4,10,17,23,24-hexazabicyclo[19.3.0]tetracosa-21,23-diene-9-carboxylate?
The InChIKey is YGGXWTDKKSRXAC-RJGXRXQPSA-N. The full InChI is InChI=1S/C27H39N7O5/c1-39-27(38)22-12-6-8-16-30-26(37)23(17-19-9-3-2-4-10-19)34-20(18-31-33-34)13-14-24(35)29-15-7-5-11-21(28)25(36)32-22/h2-4,9-10,18,21-23H,5-8,11-17,28H2,1H3,(H,29,35)(H,30,37)(H,32,36)/t21-,22-,23+/m0/s1.
What are the key properties of methyl (2R,9S,12S)-12-amino-2-benzyl-3,11,18-trioxo-1,4,10,17,23,24-hexazabicyclo[19.3.0]tetracosa-21,23-diene-9-carboxylate?
methyl (2R,9S,12S)-12-amino-2-benzyl-3,11,18-trioxo-1,4,10,17,23,24-hexazabicyclo[19.3.0]tetracosa-21,23-diene-9-carboxylate has a molecular weight of 541.65 g/mol, XLogP of 0.57, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,9S,12S)-12-amino-2-benzyl-3,11,18-trioxo-1,4,10,17,23,24-hexazabicyclo[19.3.0]tetracosa-21,23-diene-9-carboxylate is sourced from PubChem (CID 162409447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).