tert-butyl (2R)-2-[[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]carbamoyl]piperidine-1-carboxylate

C38H46ClN5O6 — CID 68568131

IUPACtert-butyl (2R)-2-[[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]carbamoyl]piperidine-1-carboxylate
SMILESC[C@@H]1CCN([C@H](Cc2cccc3ccccc23)C(N)=O)C(=O)[C@H](c2cccc(Cl)c2)N1C(=O)CNC(=O)[C@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C38H46ClN5O6/c1-24-18-20-42(31(34(40)46)22-26-13-9-12-25-11-5-6-16-29(25)26)36(48)33(27-14-10-15-28(39)21-27)44(24)32(45)23-41-35(47)30-17-7-8-19-43(30)37(49)50-38(2,3)4/h5-6,9-16,21,24,30-31,33H,7-8,17-20,22-23H2,1-4H3,(H2,40,46)(H,41,47)/t24-,30-,31-,33+/m1/s1
InChIKeyXODWULIORKPKCP-ISANYULISA-N
MW704.27 g/mol
LogP4.99
Rot. Bonds8

About tert-butyl (2R)-2-[[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]carbamoyl]piperidine-1-carboxylate

tert-butyl (2R)-2-[[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 68568131) has the molecular formula C38H46ClN5O6 and a molecular weight of 704.27 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]carbamoyl]piperidine-1-carboxylate
PubChem CID68568131
Molecular FormulaC38H46ClN5O6
Molecular Weight704.27 g/mol
Exact Mass703.31
IUPAC Nametert-butyl (2R)-2-[[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]carbamoyl]piperidine-1-carboxylate
SMILESC[C@@H]1CCN([C@H](Cc2cccc3ccccc23)C(N)=O)C(=O)[C@H](c2cccc(Cl)c2)N1C(=O)CNC(=O)[C@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C38H46ClN5O6/c1-24-18-20-42(31(34(40)46)22-26-13-9-12-25-11-5-6-16-29(25)26)36(48)33(27-14-10-15-28(39)21-27)44(24)32(45)23-41-35(47)30-17-7-8-19-43(30)37(49)50-38(2,3)4/h5-6,9-16,21,24,30-31,33H,7-8,17-20,22-23H2,1-4H3,(H2,40,46)(H,41,47)/t24-,30-,31-,33+/m1/s1
InChIKeyXODWULIORKPKCP-ISANYULISA-N
XLogP4.99
TPSA142.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.27
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2R)-2-[[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]carbamoyl]piperidine-1-carboxylate with MolForge

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Related Compounds

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CID 46897718
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CID 127054191

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]carbamoyl]piperidine-1-carboxylate (CID 68568131) is tert-butyl (2R)-2-[[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]carbamoyl]piperidine-1-carboxylate is C[C@@H]1CCN([C@H](Cc2cccc3ccccc23)C(N)=O)C(=O)[C@H](c2cccc(Cl)c2)N1C(=O)CNC(=O)[C@H]1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is XODWULIORKPKCP-ISANYULISA-N. The full InChI is InChI=1S/C38H46ClN5O6/c1-24-18-20-42(31(34(40)46)22-26-13-9-12-25-11-5-6-16-29(25)26)36(48)33(27-14-10-15-28(39)21-27)44(24)32(45)23-41-35(47)30-17-7-8-19-43(30)37(49)50-38(2,3)4/h5-6,9-16,21,24,30-31,33H,7-8,17-20,22-23H2,1-4H3,(H2,40,46)(H,41,47)/t24-,30-,31-,33+/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl (2R)-2-[[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 704.27 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 68568131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).