benzyl (1S,13S,18R)-13-[4-[(4,4-difluorocyclohexyl)amino]butyl]-9-methyl-3,11,14-trioxo-7-oxa-4,8,12,15,20-pentazatricyclo[16.4.0.06,10]docosa-6(10),8-diene-20-carboxylate

C35H48F2N6O6 — CID 146116537

IUPACbenzyl (1S,13S,18R)-13-[4-[(4,4-difluorocyclohexyl)amino]butyl]-9-methyl-3,11,14-trioxo-7-oxa-4,8,12,15,20-pentazatricyclo[16.4.0.06,10]docosa-6(10),8-diene-20-carboxylate
SMILESCc1noc2c1C(=O)N[C@@H](CCCCNC1CCC(F)(F)CC1)C(=O)NCC[C@H]1CN(C(=O)OCc3ccccc3)CC[C@H]1CC(=O)NC2
InChIInChI=1S/C35H48F2N6O6/c1-23-31-29(49-42-23)20-40-30(44)19-25-13-18-43(34(47)48-22-24-7-3-2-4-8-24)21-26(25)12-17-39-32(45)28(41-33(31)46)9-5-6-16-38-27-10-14-35(36,37)15-11-27/h2-4,7-8,25-28,38H,5-6,9-22H2,1H3,(H,39,45)(H,40,44)(H,41,46)/t25-,26-,28-/m0/s1
InChIKeyKUFAXFKSQWUIBO-NSVAZKTRSA-N
MW686.80 g/mol
LogP4.22
Rot. Bonds8

About benzyl (1S,13S,18R)-13-[4-[(4,4-difluorocyclohexyl)amino]butyl]-9-methyl-3,11,14-trioxo-7-oxa-4,8,12,15,20-pentazatricyclo[16.4.0.06,10]docosa-6(10),8-diene-20-carboxylate

benzyl (1S,13S,18R)-13-[4-[(4,4-difluorocyclohexyl)amino]butyl]-9-methyl-3,11,14-trioxo-7-oxa-4,8,12,15,20-pentazatricyclo[16.4.0.06,10]docosa-6(10),8-diene-20-carboxylate (PubChem CID 146116537) has the molecular formula C35H48F2N6O6 and a molecular weight of 686.80 g/mol. Its IUPAC name is benzyl (1S,13S,18R)-13-[4-[(4,4-difluorocyclohexyl)amino]butyl]-9-methyl-3,11,14-trioxo-7-oxa-4,8,12,15,20-pentazatricyclo[16.4.0.06,10]docosa-6(10),8-diene-20-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,13S,18R)-13-[4-[(4,4-difluorocyclohexyl)amino]butyl]-9-methyl-3,11,14-trioxo-7-oxa-4,8,12,15,20-pentazatricyclo[16.4.0.06,10]docosa-6(10),8-diene-20-carboxylate
PubChem CID146116537
Molecular FormulaC35H48F2N6O6
Molecular Weight686.80 g/mol
Exact Mass686.36
IUPAC Namebenzyl (1S,13S,18R)-13-[4-[(4,4-difluorocyclohexyl)amino]butyl]-9-methyl-3,11,14-trioxo-7-oxa-4,8,12,15,20-pentazatricyclo[16.4.0.06,10]docosa-6(10),8-diene-20-carboxylate
SMILESCc1noc2c1C(=O)N[C@@H](CCCCNC1CCC(F)(F)CC1)C(=O)NCC[C@H]1CN(C(=O)OCc3ccccc3)CC[C@H]1CC(=O)NC2
InChIInChI=1S/C35H48F2N6O6/c1-23-31-29(49-42-23)20-40-30(44)19-25-13-18-43(34(47)48-22-24-7-3-2-4-8-24)21-26(25)12-17-39-32(45)28(41-33(31)46)9-5-6-16-38-27-10-14-35(36,37)15-11-27/h2-4,7-8,25-28,38H,5-6,9-22H2,1H3,(H,39,45)(H,40,44)(H,41,46)/t25-,26-,28-/m0/s1
InChIKeyKUFAXFKSQWUIBO-NSVAZKTRSA-N
XLogP4.22
TPSA154.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.80
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl (1S,13S,18R)-13-[4-[(4,4-difluorocyclohexyl)amino]butyl]-9-methyl-3,11,14-trioxo-7-oxa-4,8,12,15,20-pentazatricyclo[16.4.0.06,10]docosa-6(10),8-diene-20-carboxylate 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

benzyl 6-oxo-1,3,4,4a,5,7,8,8a-octahydro-2,7-naphthyridine-2-carboxylate
CID 178189688
benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697
benzyl (3S)-3-[3-(cyclopropylamino)propyl]piperidine-1-carboxylate
CID 97169068
benzyl 4-(benzylamino)piperidine-1-carboxylate
CID 44828828
benzyl (4S,9R,17S)-15-[2-[(4-fluorobenzoyl)amino]ethyl]-2,13,16-trioxo-18-oxa-1,7,12,15-tetrazatricyclo[15.3.1.04,9]henicosane-7-carboxylate
CID 154813258
(16S,17R)-4-(1-benzoylpiperidin-4-yl)-17-[2-[(4,4-difluorocyclohexyl)amino]ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosane-2,5,14-trione
CID 146116515
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 4-(4-fluorophenyl)-4-(2-oxopyrrolidin-3-yl)piperidine-1-carboxylate
CID 141232936
benzyl (3S)-3-(cyclopropylmethylamino)pyrrolidine-1-carboxylate
CID 168979000
benzyl (4S,9R,17S)-15-[2-(3,3-dimethylbutanoylamino)ethyl]-2,13,16-trioxo-18-oxa-1,7,12,15-tetrazatricyclo[15.3.1.04,9]henicosane-7-carboxylate
CID 146116544
benzyl (4aR,8aR)-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline-2-carboxylate
CID 23255909
benzyl N-[3-[(2-oxopiperidin-4-yl)amino]propyl]carbamate
CID 177245020

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,13S,18R)-13-[4-[(4,4-difluorocyclohexyl)amino]butyl]-9-methyl-3,11,14-trioxo-7-oxa-4,8,12,15,20-pentazatricyclo[16.4.0.06,10]docosa-6(10),8-diene-20-carboxylate?
The IUPAC name of benzyl (1S,13S,18R)-13-[4-[(4,4-difluorocyclohexyl)amino]butyl]-9-methyl-3,11,14-trioxo-7-oxa-4,8,12,15,20-pentazatricyclo[16.4.0.06,10]docosa-6(10),8-diene-20-carboxylate (CID 146116537) is benzyl (1S,13S,18R)-13-[4-[(4,4-difluorocyclohexyl)amino]butyl]-9-methyl-3,11,14-trioxo-7-oxa-4,8,12,15,20-pentazatricyclo[16.4.0.06,10]docosa-6(10),8-diene-20-carboxylate.
What is the SMILES notation for benzyl (1S,13S,18R)-13-[4-[(4,4-difluorocyclohexyl)amino]butyl]-9-methyl-3,11,14-trioxo-7-oxa-4,8,12,15,20-pentazatricyclo[16.4.0.06,10]docosa-6(10),8-diene-20-carboxylate?
The canonical SMILES for benzyl (1S,13S,18R)-13-[4-[(4,4-difluorocyclohexyl)amino]butyl]-9-methyl-3,11,14-trioxo-7-oxa-4,8,12,15,20-pentazatricyclo[16.4.0.06,10]docosa-6(10),8-diene-20-carboxylate is Cc1noc2c1C(=O)N[C@@H](CCCCNC1CCC(F)(F)CC1)C(=O)NCC[C@H]1CN(C(=O)OCc3ccccc3)CC[C@H]1CC(=O)NC2.
What is the InChIKey of benzyl (1S,13S,18R)-13-[4-[(4,4-difluorocyclohexyl)amino]butyl]-9-methyl-3,11,14-trioxo-7-oxa-4,8,12,15,20-pentazatricyclo[16.4.0.06,10]docosa-6(10),8-diene-20-carboxylate?
The InChIKey is KUFAXFKSQWUIBO-NSVAZKTRSA-N. The full InChI is InChI=1S/C35H48F2N6O6/c1-23-31-29(49-42-23)20-40-30(44)19-25-13-18-43(34(47)48-22-24-7-3-2-4-8-24)21-26(25)12-17-39-32(45)28(41-33(31)46)9-5-6-16-38-27-10-14-35(36,37)15-11-27/h2-4,7-8,25-28,38H,5-6,9-22H2,1H3,(H,39,45)(H,40,44)(H,41,46)/t25-,26-,28-/m0/s1.
What are the key properties of benzyl (1S,13S,18R)-13-[4-[(4,4-difluorocyclohexyl)amino]butyl]-9-methyl-3,11,14-trioxo-7-oxa-4,8,12,15,20-pentazatricyclo[16.4.0.06,10]docosa-6(10),8-diene-20-carboxylate?
benzyl (1S,13S,18R)-13-[4-[(4,4-difluorocyclohexyl)amino]butyl]-9-methyl-3,11,14-trioxo-7-oxa-4,8,12,15,20-pentazatricyclo[16.4.0.06,10]docosa-6(10),8-diene-20-carboxylate has a molecular weight of 686.80 g/mol, XLogP of 4.22, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,13S,18R)-13-[4-[(4,4-difluorocyclohexyl)amino]butyl]-9-methyl-3,11,14-trioxo-7-oxa-4,8,12,15,20-pentazatricyclo[16.4.0.06,10]docosa-6(10),8-diene-20-carboxylate is sourced from PubChem (CID 146116537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).