[(2S,9S,12S)-2-benzyl-9-methoxycarbonyl-3,11,18-trioxo-1,4,10,17,23,24-hexazabicyclo[19.3.0]tetracosa-21,23-dien-12-yl]azanium chloride

C27H40ClN7O5 — CID 162409442

IUPAC[(2S,9S,12S)-2-benzyl-9-methoxycarbonyl-3,11,18-trioxo-1,4,10,17,23,24-hexazabicyclo[19.3.0]tetracosa-21,23-dien-12-yl]azanium chloride
SMILESCOC(=O)[C@@H]1CCCCNC(=O)[C@H](Cc2ccccc2)n2nncc2CCC(=O)NCCCC[C@H]([NH3+])C(=O)N1.[Cl-]
InChIInChI=1S/C27H39N7O5.ClH/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);1H/t21-,22-,23-;/m0./s1
InChIKeyAXZHEIBBKKTZTJ-RGRVRPFLSA-N
MW578.11 g/mol
LogP-3.15
Rot. Bonds3

About [(2S,9S,12S)-2-benzyl-9-methoxycarbonyl-3,11,18-trioxo-1,4,10,17,23,24-hexazabicyclo[19.3.0]tetracosa-21,23-dien-12-yl]azanium chloride

[(2S,9S,12S)-2-benzyl-9-methoxycarbonyl-3,11,18-trioxo-1,4,10,17,23,24-hexazabicyclo[19.3.0]tetracosa-21,23-dien-12-yl]azanium chloride (PubChem CID 162409442) has the molecular formula C27H40ClN7O5 and a molecular weight of 578.11 g/mol. Its IUPAC name is [(2S,9S,12S)-2-benzyl-9-methoxycarbonyl-3,11,18-trioxo-1,4,10,17,23,24-hexazabicyclo[19.3.0]tetracosa-21,23-dien-12-yl]azanium chloride.

Molecular Properties

Compound Name[(2S,9S,12S)-2-benzyl-9-methoxycarbonyl-3,11,18-trioxo-1,4,10,17,23,24-hexazabicyclo[19.3.0]tetracosa-21,23-dien-12-yl]azanium chloride
PubChem CID162409442
Molecular FormulaC27H40ClN7O5
Molecular Weight578.11 g/mol
Exact Mass577.28
IUPAC Name[(2S,9S,12S)-2-benzyl-9-methoxycarbonyl-3,11,18-trioxo-1,4,10,17,23,24-hexazabicyclo[19.3.0]tetracosa-21,23-dien-12-yl]azanium chloride
SMILESCOC(=O)[C@@H]1CCCCNC(=O)[C@H](Cc2ccccc2)n2nncc2CCC(=O)NCCCC[C@H]([NH3+])C(=O)N1.[Cl-]
InChIInChI=1S/C27H39N7O5.ClH/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);1H/t21-,22-,23-;/m0./s1
InChIKeyAXZHEIBBKKTZTJ-RGRVRPFLSA-N
XLogP-3.15
TPSA171.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.11
LogP ≤ 5-3.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(2S,9S,12S)-2-benzyl-9-methoxycarbonyl-3,11,18-trioxo-1,4,10,17,23,24-hexazabicyclo[19.3.0]tetracosa-21,23-dien-12-yl]azanium chloride with MolForge

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

Launch Full Analysis

Related Compounds

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
methyl (2S)-4-benzyl-5-oxopyrrolidine-2-carboxylate
CID 67460134
methyl 5-benzyl-6-oxopiperazine-2-carboxylate
CID 13057028
tert-butyl (14S)-14-amino-2-[(4-hydroxyphenyl)methyl]-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxylate
CID 177396254
tert-butyl N-[(2S,5S,8S,23S)-5-benzyl-8-carbamoyl-3,6,14,17,24-pentaoxo-2-(2-phenylethyl)-1,4,7,13,18-pentazacyclotetracos-23-yl]carbamate
CID 10842848
(3R)-3-benzyl-4-[3-(1-methylpyrazol-4-yl)propanoyl]-1,4-diazepan-2-one
CID 125143869
trans-(6S,21S)-3,6,18,21-tetrabenzyl-1,4,7,16,19,22-hexazacyclotriacontane-2,5,8,17,20,23-hexone
CID 177459513
3-benzyl-4-ethyl-1,4-diazepan-2-one
CID 146122720
2-benzyl-N-(2-cyclopentyl-5-methylpyrazol-3-yl)-3-oxopiperazine-1-carboxamide
CID 72933841
(2S)-2-benzyl-N-(2-cyclopentyl-5-methylpyrazol-3-yl)-3-oxopiperazine-1-carboxamide
CID 97455455
(2S,5R,8S,11S,14S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide
CID 10876656
methyl 1-benzyl-6-oxopiperidine-2-carboxylate
CID 23525582

Frequently Asked Questions

What is the IUPAC name of [(2S,9S,12S)-2-benzyl-9-methoxycarbonyl-3,11,18-trioxo-1,4,10,17,23,24-hexazabicyclo[19.3.0]tetracosa-21,23-dien-12-yl]azanium chloride?
The IUPAC name of [(2S,9S,12S)-2-benzyl-9-methoxycarbonyl-3,11,18-trioxo-1,4,10,17,23,24-hexazabicyclo[19.3.0]tetracosa-21,23-dien-12-yl]azanium chloride (CID 162409442) is [(2S,9S,12S)-2-benzyl-9-methoxycarbonyl-3,11,18-trioxo-1,4,10,17,23,24-hexazabicyclo[19.3.0]tetracosa-21,23-dien-12-yl]azanium chloride.
What is the SMILES notation for [(2S,9S,12S)-2-benzyl-9-methoxycarbonyl-3,11,18-trioxo-1,4,10,17,23,24-hexazabicyclo[19.3.0]tetracosa-21,23-dien-12-yl]azanium chloride?
The canonical SMILES for [(2S,9S,12S)-2-benzyl-9-methoxycarbonyl-3,11,18-trioxo-1,4,10,17,23,24-hexazabicyclo[19.3.0]tetracosa-21,23-dien-12-yl]azanium chloride is COC(=O)[C@@H]1CCCCNC(=O)[C@H](Cc2ccccc2)n2nncc2CCC(=O)NCCCC[C@H]([NH3+])C(=O)N1.[Cl-].
What is the InChIKey of [(2S,9S,12S)-2-benzyl-9-methoxycarbonyl-3,11,18-trioxo-1,4,10,17,23,24-hexazabicyclo[19.3.0]tetracosa-21,23-dien-12-yl]azanium chloride?
The InChIKey is AXZHEIBBKKTZTJ-RGRVRPFLSA-N. The full InChI is InChI=1S/C27H39N7O5.ClH/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);1H/t21-,22-,23-;/m0./s1.
What are the key properties of [(2S,9S,12S)-2-benzyl-9-methoxycarbonyl-3,11,18-trioxo-1,4,10,17,23,24-hexazabicyclo[19.3.0]tetracosa-21,23-dien-12-yl]azanium chloride?
[(2S,9S,12S)-2-benzyl-9-methoxycarbonyl-3,11,18-trioxo-1,4,10,17,23,24-hexazabicyclo[19.3.0]tetracosa-21,23-dien-12-yl]azanium chloride has a molecular weight of 578.11 g/mol, XLogP of -3.15, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,9S,12S)-2-benzyl-9-methoxycarbonyl-3,11,18-trioxo-1,4,10,17,23,24-hexazabicyclo[19.3.0]tetracosa-21,23-dien-12-yl]azanium chloride is sourced from PubChem (CID 162409442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).