N-benzyl-2-[(1R,7R,8S,22S)-7-[(4,4-difluorocyclohexyl)amino]-3,9,18-trioxo-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide

C33H47F2N5O6 — CID 146116466

IUPACN-benzyl-2-[(1R,7R,8S,22S)-7-[(4,4-difluorocyclohexyl)amino]-3,9,18-trioxo-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide
SMILESO=C(C[C@@H]1CCN2C[C@@H]1CC(=O)N1CC[C@@H](NC3CCC(F)(F)CC3)[C@H]1C(=O)NCCOCCOCC2=O)NCc1ccccc1
InChIInChI=1S/C33H47F2N5O6/c34-33(35)10-6-26(7-11-33)38-27-9-14-40-29(42)19-25-21-39(30(43)22-46-17-16-45-15-12-36-32(44)31(27)40)13-8-24(25)18-28(41)37-20-23-4-2-1-3-5-23/h1-5,24-27,31,38H,6-22H2,(H,36,44)(H,37,41)/t24-,25-,27+,31-/m0/s1
InChIKeyCAQKIIRFOHBCOG-LJQIRTBHSA-N
MW647.76 g/mol
LogP1.85
Rot. Bonds6

About N-benzyl-2-[(1R,7R,8S,22S)-7-[(4,4-difluorocyclohexyl)amino]-3,9,18-trioxo-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide

N-benzyl-2-[(1R,7R,8S,22S)-7-[(4,4-difluorocyclohexyl)amino]-3,9,18-trioxo-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide (PubChem CID 146116466) has the molecular formula C33H47F2N5O6 and a molecular weight of 647.76 g/mol. Its IUPAC name is N-benzyl-2-[(1R,7R,8S,22S)-7-[(4,4-difluorocyclohexyl)amino]-3,9,18-trioxo-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(1R,7R,8S,22S)-7-[(4,4-difluorocyclohexyl)amino]-3,9,18-trioxo-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide
PubChem CID146116466
Molecular FormulaC33H47F2N5O6
Molecular Weight647.76 g/mol
Exact Mass647.35
IUPAC NameN-benzyl-2-[(1R,7R,8S,22S)-7-[(4,4-difluorocyclohexyl)amino]-3,9,18-trioxo-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide
SMILESO=C(C[C@@H]1CCN2C[C@@H]1CC(=O)N1CC[C@@H](NC3CCC(F)(F)CC3)[C@H]1C(=O)NCCOCCOCC2=O)NCc1ccccc1
InChIInChI=1S/C33H47F2N5O6/c34-33(35)10-6-26(7-11-33)38-27-9-14-40-29(42)19-25-21-39(30(43)22-46-17-16-45-15-12-36-32(44)31(27)40)13-8-24(25)18-28(41)37-20-23-4-2-1-3-5-23/h1-5,24-27,31,38H,6-22H2,(H,36,44)(H,37,41)/t24-,25-,27+,31-/m0/s1
InChIKeyCAQKIIRFOHBCOG-LJQIRTBHSA-N
XLogP1.85
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.76
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-benzyl-2-[(1R,7R,8S,22S)-7-[(4,4-difluorocyclohexyl)amino]-3,9,18-trioxo-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide with MolForge

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Related Compounds

N-benzyl-2-[(1R,7R,8S,22S)-7-(cyclopentylamino)-3,9,18-trioxo-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide
CID 146116467
N-benzyl-2-[(1R,6S,8S,22S)-3,9,18-trioxo-6-(propan-2-ylamino)-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide
CID 146116380
N-benzyl-2-[(6S,11S,12R,18R,19S)-18-[(2-hydroxyphenyl)methylamino]-7,14,20-trioxo-2,8,15,21-tetrazapentacyclo[19.2.2.18,12.02,6.015,19]hexacosan-11-yl]acetamide
CID 154813242
(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
N-[2-[(15S,16R)-16-[(3-methoxyphenyl)methylamino]-2,5,14-trioxo-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecan-4-yl]ethyl]benzamide
CID 146116422
(15S,16R)-16-(cyclopentylamino)-4-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecane-2,5,14-trione
CID 146116434
(1R,6S,8S,23S)-6-(oxan-4-ylamino)-23-(2-oxo-2-pyrrolidin-1-ylethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione
CID 154813375
2-phenoxy-N-[(1S,6R,7S)-2,8,17-trioxo-21-propan-2-yl-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosan-6-yl]acetamide
CID 146116268
(1R,6S,8S,23S)-6-[(1-methylpiperidin-4-yl)amino]-23-(2-morpholin-4-yl-2-oxoethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione
CID 154813369
N-benzyl-2-[(2R)-3-oxopiperazin-2-yl]acetamide
CID 41385144
N-[2-[(15S,17S)-17-[(1-methylpiperidin-4-yl)amino]-2,5,14-trioxo-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecan-4-yl]ethyl]-2-phenoxyacetamide
CID 146116344
N-benzyl-2-[(1R,13R,18S)-13-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]acetamide
CID 146117331

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(1R,7R,8S,22S)-7-[(4,4-difluorocyclohexyl)amino]-3,9,18-trioxo-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide?
The IUPAC name of N-benzyl-2-[(1R,7R,8S,22S)-7-[(4,4-difluorocyclohexyl)amino]-3,9,18-trioxo-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide (CID 146116466) is N-benzyl-2-[(1R,7R,8S,22S)-7-[(4,4-difluorocyclohexyl)amino]-3,9,18-trioxo-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[(1R,7R,8S,22S)-7-[(4,4-difluorocyclohexyl)amino]-3,9,18-trioxo-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide?
The canonical SMILES for N-benzyl-2-[(1R,7R,8S,22S)-7-[(4,4-difluorocyclohexyl)amino]-3,9,18-trioxo-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide is O=C(C[C@@H]1CCN2C[C@@H]1CC(=O)N1CC[C@@H](NC3CCC(F)(F)CC3)[C@H]1C(=O)NCCOCCOCC2=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[(1R,7R,8S,22S)-7-[(4,4-difluorocyclohexyl)amino]-3,9,18-trioxo-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide?
The InChIKey is CAQKIIRFOHBCOG-LJQIRTBHSA-N. The full InChI is InChI=1S/C33H47F2N5O6/c34-33(35)10-6-26(7-11-33)38-27-9-14-40-29(42)19-25-21-39(30(43)22-46-17-16-45-15-12-36-32(44)31(27)40)13-8-24(25)18-28(41)37-20-23-4-2-1-3-5-23/h1-5,24-27,31,38H,6-22H2,(H,36,44)(H,37,41)/t24-,25-,27+,31-/m0/s1.
What are the key properties of N-benzyl-2-[(1R,7R,8S,22S)-7-[(4,4-difluorocyclohexyl)amino]-3,9,18-trioxo-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide?
N-benzyl-2-[(1R,7R,8S,22S)-7-[(4,4-difluorocyclohexyl)amino]-3,9,18-trioxo-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide has a molecular weight of 647.76 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(1R,7R,8S,22S)-7-[(4,4-difluorocyclohexyl)amino]-3,9,18-trioxo-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide is sourced from PubChem (CID 146116466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).