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

C29H44N6O7 — CID 146116344

IUPACN-[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
SMILESCN1CCC(N[C@H]2C[C@H]3C(=O)NCCOCCOCC(=O)N(CCNC(=O)COc4ccccc4)CC(=O)N3C2)CC1
InChIInChI=1S/C29H44N6O7/c1-33-11-7-22(8-12-33)32-23-17-25-29(39)31-10-14-40-15-16-41-21-28(38)34(19-27(37)35(25)18-23)13-9-30-26(36)20-42-24-5-3-2-4-6-24/h2-6,22-23,25,32H,7-21H2,1H3,(H,30,36)(H,31,39)/t23-,25-/m0/s1
InChIKeyKGBGAGCHGLHRAB-ZCYQVOJMSA-N
MW588.71 g/mol
LogP-1.17
Rot. Bonds8

About 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

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 (PubChem CID 146116344) has the molecular formula C29H44N6O7 and a molecular weight of 588.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID146116344
Molecular FormulaC29H44N6O7
Molecular Weight588.71 g/mol
Exact Mass588.33
IUPAC NameN-[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
SMILESCN1CCC(N[C@H]2C[C@H]3C(=O)NCCOCCOCC(=O)N(CCNC(=O)COc4ccccc4)CC(=O)N3C2)CC1
InChIInChI=1S/C29H44N6O7/c1-33-11-7-22(8-12-33)32-23-17-25-29(39)31-10-14-40-15-16-41-21-28(38)34(19-27(37)35(25)18-23)13-9-30-26(36)20-42-24-5-3-2-4-6-24/h2-6,22-23,25,32H,7-21H2,1H3,(H,30,36)(H,31,39)/t23-,25-/m0/s1
InChIKeyKGBGAGCHGLHRAB-ZCYQVOJMSA-N
XLogP-1.17
TPSA141.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.71
LogP ≤ 5-1.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 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

3,3-dimethyl-N-[2-[(15S,17R)-2,5,14-trioxo-17-[(2-phenoxyacetyl)amino]-7,10-dioxa-1,4,13-triazabicyclo[13.4.0]nonadecan-4-yl]ethyl]butanamide
CID 154813278
N-[2-[(15S,17S)-17-(oxan-4-ylamino)-2,5,14-trioxo-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecan-4-yl]ethyl]benzamide
CID 146116339
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
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
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
N-[2-(1-methylpiperidin-4-yl)ethyl]-2-phenoxyacetamide
CID 50875305
(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-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-2-phenoxyacetamide
CID 110729888
N-[4-[11-[(1-benzyltriazol-4-yl)methyl]-6,9,12-trioxo-1,4-dioxa-7,10,13-triazacyclopentadec-8-yl]butyl]-2-phenoxyacetamide
CID 146116289
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(2-phenoxyacetyl)amino]acetamide
CID 38554360
N-[2-[(11R)-11-[(1-benzyltriazol-4-yl)methyl]-6,9,12-trioxo-1,4-dioxa-7,10,13-triazacyclopentadec-7-yl]ethyl]benzamide
CID 146116297
N-(oxan-4-yl)-2-phenoxyacetamide
CID 61062946

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCC(N[C@H]2C[C@H]3C(=O)NCCOCCOCC(=O)N(CCNC(=O)COc4ccccc4)CC(=O)N3C2)CC1.
What is the InChIKey of 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?
The InChIKey is KGBGAGCHGLHRAB-ZCYQVOJMSA-N. The full InChI is InChI=1S/C29H44N6O7/c1-33-11-7-22(8-12-33)32-23-17-25-29(39)31-10-14-40-15-16-41-21-28(38)34(19-27(37)35(25)18-23)13-9-30-26(36)20-42-24-5-3-2-4-6-24/h2-6,22-23,25,32H,7-21H2,1H3,(H,30,36)(H,31,39)/t23-,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 588.71 g/mol, XLogP of -1.17, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146116344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).