tert-butyl N-(2-amino-2-oxoethyl)-N-[[4-[(3R)-3-[1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]carbamate

C39H49FN4O7 — CID 59404661

IUPACtert-butyl N-(2-amino-2-oxoethyl)-N-[[4-[(3R)-3-[1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]carbamate
SMILESCOC(=O)NCCCC(O)(c1cccc(F)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)c2ccc(CN(CC(N)=O)C(=O)OC(C)(C)C)cc2)C1
InChIInChI=1S/C39H49FN4O7/c1-26-10-6-11-29(22-26)34-31(13-7-14-32(34)40)39(49,19-9-20-42-36(47)50-5)30-12-8-21-43(24-30)35(46)28-17-15-27(16-18-28)23-44(25-33(41)45)37(48)51-38(2,3)4/h6-7,10-11,13-18,22,30,49H,8-9,12,19-21,23-25H2,1-5H3,(H2,41,45)(H,42,47)/t30-,39?/m1/s1
InChIKeyQUYNJTXJXAXDBG-HOPWYFMXSA-N
MW704.84 g/mol
LogP5.90
Rot. Bonds12

About tert-butyl N-(2-amino-2-oxoethyl)-N-[[4-[(3R)-3-[1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]carbamate

tert-butyl N-(2-amino-2-oxoethyl)-N-[[4-[(3R)-3-[1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]carbamate (PubChem CID 59404661) has the molecular formula C39H49FN4O7 and a molecular weight of 704.84 g/mol. Its IUPAC name is tert-butyl N-(2-amino-2-oxoethyl)-N-[[4-[(3R)-3-[1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-amino-2-oxoethyl)-N-[[4-[(3R)-3-[1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]carbamate
PubChem CID59404661
Molecular FormulaC39H49FN4O7
Molecular Weight704.84 g/mol
Exact Mass704.36
IUPAC Nametert-butyl N-(2-amino-2-oxoethyl)-N-[[4-[(3R)-3-[1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]carbamate
SMILESCOC(=O)NCCCC(O)(c1cccc(F)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)c2ccc(CN(CC(N)=O)C(=O)OC(C)(C)C)cc2)C1
InChIInChI=1S/C39H49FN4O7/c1-26-10-6-11-29(22-26)34-31(13-7-14-32(34)40)39(49,19-9-20-42-36(47)50-5)30-12-8-21-43(24-30)35(46)28-17-15-27(16-18-28)23-44(25-33(41)45)37(48)51-38(2,3)4/h6-7,10-11,13-18,22,30,49H,8-9,12,19-21,23-25H2,1-5H3,(H2,41,45)(H,42,47)/t30-,39?/m1/s1
InChIKeyQUYNJTXJXAXDBG-HOPWYFMXSA-N
XLogP5.90
TPSA151.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.84
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-(2-amino-2-oxoethyl)-N-[[4-[(3R)-3-[1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-amino-2-oxoethyl)-N-[[4-[(3R)-3-[1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-(2-amino-2-oxoethyl)-N-[[4-[(3R)-3-[1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]carbamate (CID 59404661) is tert-butyl N-(2-amino-2-oxoethyl)-N-[[4-[(3R)-3-[1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-amino-2-oxoethyl)-N-[[4-[(3R)-3-[1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-(2-amino-2-oxoethyl)-N-[[4-[(3R)-3-[1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]carbamate is COC(=O)NCCCC(O)(c1cccc(F)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)c2ccc(CN(CC(N)=O)C(=O)OC(C)(C)C)cc2)C1.
What is the InChIKey of tert-butyl N-(2-amino-2-oxoethyl)-N-[[4-[(3R)-3-[1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]carbamate?
The InChIKey is QUYNJTXJXAXDBG-HOPWYFMXSA-N. The full InChI is InChI=1S/C39H49FN4O7/c1-26-10-6-11-29(22-26)34-31(13-7-14-32(34)40)39(49,19-9-20-42-36(47)50-5)30-12-8-21-43(24-30)35(46)28-17-15-27(16-18-28)23-44(25-33(41)45)37(48)51-38(2,3)4/h6-7,10-11,13-18,22,30,49H,8-9,12,19-21,23-25H2,1-5H3,(H2,41,45)(H,42,47)/t30-,39?/m1/s1.
What are the key properties of tert-butyl N-(2-amino-2-oxoethyl)-N-[[4-[(3R)-3-[1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]carbamate?
tert-butyl N-(2-amino-2-oxoethyl)-N-[[4-[(3R)-3-[1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]carbamate has a molecular weight of 704.84 g/mol, XLogP of 5.90, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-amino-2-oxoethyl)-N-[[4-[(3R)-3-[1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]carbamate is sourced from PubChem (CID 59404661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).