tert-butyl N-[(5R)-5-amino-6-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-oxohexyl]carbamate

C36H44N6O4 — CID 59077000

IUPACtert-butyl N-[(5R)-5-amino-6-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-oxohexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@@H](N)C(=O)Nc1ccccc1C(Nc1ccccn1)C(c1ccccn1)C(O)c1ccccc1
InChIInChI=1S/C36H44N6O4/c1-36(2,3)46-35(45)40-24-12-9-18-27(37)34(44)41-28-19-8-7-17-26(28)32(42-30-21-11-14-23-39-30)31(29-20-10-13-22-38-29)33(43)25-15-5-4-6-16-25/h4-8,10-11,13-17,19-23,27,31-33,43H,9,12,18,24,37H2,1-3H3,(H,39,42)(H,40,45)(H,41,44)/t27-,31?,32?,33?/m1/s1
InChIKeyBBEQHLSWLGPAMA-KKKCPAOKSA-N
MW624.79 g/mol
LogP6.11
Rot. Bonds14

About tert-butyl N-[(5R)-5-amino-6-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-oxohexyl]carbamate

tert-butyl N-[(5R)-5-amino-6-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-oxohexyl]carbamate (PubChem CID 59077000) has the molecular formula C36H44N6O4 and a molecular weight of 624.79 g/mol. Its IUPAC name is tert-butyl N-[(5R)-5-amino-6-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5R)-5-amino-6-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-oxohexyl]carbamate
PubChem CID59077000
Molecular FormulaC36H44N6O4
Molecular Weight624.79 g/mol
Exact Mass624.34
IUPAC Nametert-butyl N-[(5R)-5-amino-6-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-oxohexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@@H](N)C(=O)Nc1ccccc1C(Nc1ccccn1)C(c1ccccn1)C(O)c1ccccc1
InChIInChI=1S/C36H44N6O4/c1-36(2,3)46-35(45)40-24-12-9-18-27(37)34(44)41-28-19-8-7-17-26(28)32(42-30-21-11-14-23-39-30)31(29-20-10-13-22-38-29)33(43)25-15-5-4-6-16-25/h4-8,10-11,13-17,19-23,27,31-33,43H,9,12,18,24,37H2,1-3H3,(H,39,42)(H,40,45)(H,41,44)/t27-,31?,32?,33?/m1/s1
InChIKeyBBEQHLSWLGPAMA-KKKCPAOKSA-N
XLogP6.11
TPSA151.49 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.79
LogP ≤ 56.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(5R)-5-amino-6-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-oxohexyl]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-[(5R)-5-amino-6-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[(5R)-5-amino-6-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-oxohexyl]carbamate (CID 59077000) is tert-butyl N-[(5R)-5-amino-6-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5R)-5-amino-6-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(5R)-5-amino-6-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-oxohexyl]carbamate is CC(C)(C)OC(=O)NCCCC[C@@H](N)C(=O)Nc1ccccc1C(Nc1ccccn1)C(c1ccccn1)C(O)c1ccccc1.
What is the InChIKey of tert-butyl N-[(5R)-5-amino-6-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-oxohexyl]carbamate?
The InChIKey is BBEQHLSWLGPAMA-KKKCPAOKSA-N. The full InChI is InChI=1S/C36H44N6O4/c1-36(2,3)46-35(45)40-24-12-9-18-27(37)34(44)41-28-19-8-7-17-26(28)32(42-30-21-11-14-23-39-30)31(29-20-10-13-22-38-29)33(43)25-15-5-4-6-16-25/h4-8,10-11,13-17,19-23,27,31-33,43H,9,12,18,24,37H2,1-3H3,(H,39,42)(H,40,45)(H,41,44)/t27-,31?,32?,33?/m1/s1.
What are the key properties of tert-butyl N-[(5R)-5-amino-6-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-oxohexyl]carbamate?
tert-butyl N-[(5R)-5-amino-6-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-oxohexyl]carbamate has a molecular weight of 624.79 g/mol, XLogP of 6.11, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5R)-5-amino-6-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-oxohexyl]carbamate is sourced from PubChem (CID 59077000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).