tert-butyl N-[6-[2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]ethylamino]-1-(2,5-difluorophenyl)hexan-2-yl]carbamate

C29H42F2N4O4 — CID 56654699

IUPACtert-butyl N-[6-[2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]ethylamino]-1-(2,5-difluorophenyl)hexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCCCNCCNC(=O)C(O)C(N)Cc1ccccc1)Cc1cc(F)ccc1F
InChIInChI=1S/C29H42F2N4O4/c1-29(2,3)39-28(38)35-23(19-21-18-22(30)12-13-24(21)31)11-7-8-14-33-15-16-34-27(37)26(36)25(32)17-20-9-5-4-6-10-20/h4-6,9-10,12-13,18,23,25-26,33,36H,7-8,11,14-17,19,32H2,1-3H3,(H,34,37)(H,35,38)
InChIKeyUQJDHWJGGIBPLK-UHFFFAOYSA-N
MW548.68 g/mol
LogP3.21
Rot. Bonds15

About tert-butyl N-[6-[2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]ethylamino]-1-(2,5-difluorophenyl)hexan-2-yl]carbamate

tert-butyl N-[6-[2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]ethylamino]-1-(2,5-difluorophenyl)hexan-2-yl]carbamate (PubChem CID 56654699) has the molecular formula C29H42F2N4O4 and a molecular weight of 548.68 g/mol. Its IUPAC name is tert-butyl N-[6-[2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]ethylamino]-1-(2,5-difluorophenyl)hexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]ethylamino]-1-(2,5-difluorophenyl)hexan-2-yl]carbamate
PubChem CID56654699
Molecular FormulaC29H42F2N4O4
Molecular Weight548.68 g/mol
Exact Mass548.32
IUPAC Nametert-butyl N-[6-[2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]ethylamino]-1-(2,5-difluorophenyl)hexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCCCNCCNC(=O)C(O)C(N)Cc1ccccc1)Cc1cc(F)ccc1F
InChIInChI=1S/C29H42F2N4O4/c1-29(2,3)39-28(38)35-23(19-21-18-22(30)12-13-24(21)31)11-7-8-14-33-15-16-34-27(37)26(36)25(32)17-20-9-5-4-6-10-20/h4-6,9-10,12-13,18,23,25-26,33,36H,7-8,11,14-17,19,32H2,1-3H3,(H,34,37)(H,35,38)
InChIKeyUQJDHWJGGIBPLK-UHFFFAOYSA-N
XLogP3.21
TPSA125.71 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.68
LogP ≤ 53.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]ethylamino]-1-(2,5-difluorophenyl)hexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[6-[2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]ethylamino]-1-(2,5-difluorophenyl)hexan-2-yl]carbamate (CID 56654699) is tert-butyl N-[6-[2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]ethylamino]-1-(2,5-difluorophenyl)hexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]ethylamino]-1-(2,5-difluorophenyl)hexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-[2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]ethylamino]-1-(2,5-difluorophenyl)hexan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CCCCNCCNC(=O)C(O)C(N)Cc1ccccc1)Cc1cc(F)ccc1F.
What is the InChIKey of tert-butyl N-[6-[2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]ethylamino]-1-(2,5-difluorophenyl)hexan-2-yl]carbamate?
The InChIKey is UQJDHWJGGIBPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42F2N4O4/c1-29(2,3)39-28(38)35-23(19-21-18-22(30)12-13-24(21)31)11-7-8-14-33-15-16-34-27(37)26(36)25(32)17-20-9-5-4-6-10-20/h4-6,9-10,12-13,18,23,25-26,33,36H,7-8,11,14-17,19,32H2,1-3H3,(H,34,37)(H,35,38).
What are the key properties of tert-butyl N-[6-[2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]ethylamino]-1-(2,5-difluorophenyl)hexan-2-yl]carbamate?
tert-butyl N-[6-[2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]ethylamino]-1-(2,5-difluorophenyl)hexan-2-yl]carbamate has a molecular weight of 548.68 g/mol, XLogP of 3.21, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]ethylamino]-1-(2,5-difluorophenyl)hexan-2-yl]carbamate is sourced from PubChem (CID 56654699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).