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

C30H45N5O8 — CID 154813278

IUPAC3,3-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
SMILESCC(C)(C)CC(=O)NCCN1CC(=O)N2CC[C@@H](NC(=O)COc3ccccc3)C[C@H]2C(=O)NCCOCCOCC1=O
InChIInChI=1S/C30H45N5O8/c1-30(2,3)18-25(36)31-10-13-34-19-27(38)35-12-9-22(33-26(37)20-43-23-7-5-4-6-8-23)17-24(35)29(40)32-11-14-41-15-16-42-21-28(34)39/h4-8,22,24H,9-21H2,1-3H3,(H,31,36)(H,32,40)(H,33,37)/t22-,24+/m1/s1
InChIKeyOXPFPBHKLUMMOB-VWNXMTODSA-N
MW603.72 g/mol
LogP0.09
Rot. Bonds8

About 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

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 (PubChem CID 154813278) has the molecular formula C30H45N5O8 and a molecular weight of 603.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,3-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
PubChem CID154813278
Molecular FormulaC30H45N5O8
Molecular Weight603.72 g/mol
Exact Mass603.33
IUPAC Name3,3-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
SMILESCC(C)(C)CC(=O)NCCN1CC(=O)N2CC[C@@H](NC(=O)COc3ccccc3)C[C@H]2C(=O)NCCOCCOCC1=O
InChIInChI=1S/C30H45N5O8/c1-30(2,3)18-25(36)31-10-13-34-19-27(38)35-12-9-22(33-26(37)20-43-23-7-5-4-6-8-23)17-24(35)29(40)32-11-14-41-15-16-42-21-28(34)39/h4-8,22,24H,9-21H2,1-3H3,(H,31,36)(H,32,40)(H,33,37)/t22-,24+/m1/s1
InChIKeyOXPFPBHKLUMMOB-VWNXMTODSA-N
XLogP0.09
TPSA155.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.72
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 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

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
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-[(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-(oxan-4-yl)-2-phenoxyacetamide
CID 61062946
(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
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
tert-butyl (3R)-3-[(2-phenoxyacetyl)amino]pyrrolidine-1-carboxylate
CID 96510561
N-(oxan-3-yl)-2-phenoxyacetamide
CID 142540024
3,3-dimethyl-N-[2-(3-phenoxypropanoylamino)ethyl]butanamide
CID 108573551
N-[2-(1-methylpiperidin-4-yl)ethyl]-2-phenoxyacetamide
CID 50875305
N-[(2S)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperidin-4-yl]-2-phenoxyacetamide
CID 58956953
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(2-phenoxyacetyl)amino]acetamide
CID 38554360

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)CC(=O)NCCN1CC(=O)N2CC[C@@H](NC(=O)COc3ccccc3)C[C@H]2C(=O)NCCOCCOCC1=O.
What is the InChIKey of 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?
The InChIKey is OXPFPBHKLUMMOB-VWNXMTODSA-N. The full InChI is InChI=1S/C30H45N5O8/c1-30(2,3)18-25(36)31-10-13-34-19-27(38)35-12-9-22(33-26(37)20-43-23-7-5-4-6-8-23)17-24(35)29(40)32-11-14-41-15-16-42-21-28(34)39/h4-8,22,24H,9-21H2,1-3H3,(H,31,36)(H,32,40)(H,33,37)/t22-,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 603.72 g/mol, XLogP of 0.09, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154813278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).