tert-butyl N-[(2S)-4-amino-1-[benzyl-[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate

C36H45N5O5 — CID 90681626

IUPACtert-butyl N-[(2S)-4-amino-1-[benzyl-[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)N(Cc1ccccc1)C1(C(=O)NCc2ccccc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C36H45N5O5/c1-35(2,3)46-34(45)39-30(23-31(37)42)32(43)41(26-29-17-11-6-12-18-29)36(33(44)38-24-27-13-7-4-8-14-27)19-21-40(22-20-36)25-28-15-9-5-10-16-28/h4-18,30H,19-26H2,1-3H3,(H2,37,42)(H,38,44)(H,39,45)/t30-/m0/s1
InChIKeyFDWNMYHUGREUKN-PMERELPUSA-N
MW627.79 g/mol
LogP4.14
Rot. Bonds12

About tert-butyl N-[(2S)-4-amino-1-[benzyl-[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[(2S)-4-amino-1-[benzyl-[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 90681626) has the molecular formula C36H45N5O5 and a molecular weight of 627.79 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-amino-1-[benzyl-[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-amino-1-[benzyl-[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID90681626
Molecular FormulaC36H45N5O5
Molecular Weight627.79 g/mol
Exact Mass627.34
IUPAC Nametert-butyl N-[(2S)-4-amino-1-[benzyl-[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)N(Cc1ccccc1)C1(C(=O)NCc2ccccc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C36H45N5O5/c1-35(2,3)46-34(45)39-30(23-31(37)42)32(43)41(26-29-17-11-6-12-18-29)36(33(44)38-24-27-13-7-4-8-14-27)19-21-40(22-20-36)25-28-15-9-5-10-16-28/h4-18,30H,19-26H2,1-3H3,(H2,37,42)(H,38,44)(H,39,45)/t30-/m0/s1
InChIKeyFDWNMYHUGREUKN-PMERELPUSA-N
XLogP4.14
TPSA134.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.79
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-amino-1-[benzyl-[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-amino-1-[benzyl-[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 90681626) is tert-butyl N-[(2S)-4-amino-1-[benzyl-[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-amino-1-[benzyl-[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-amino-1-[benzyl-[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)N(Cc1ccccc1)C1(C(=O)NCc2ccccc2)CCN(Cc2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[(2S)-4-amino-1-[benzyl-[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is FDWNMYHUGREUKN-PMERELPUSA-N. The full InChI is InChI=1S/C36H45N5O5/c1-35(2,3)46-34(45)39-30(23-31(37)42)32(43)41(26-29-17-11-6-12-18-29)36(33(44)38-24-27-13-7-4-8-14-27)19-21-40(22-20-36)25-28-15-9-5-10-16-28/h4-18,30H,19-26H2,1-3H3,(H2,37,42)(H,38,44)(H,39,45)/t30-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-amino-1-[benzyl-[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-4-amino-1-[benzyl-[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 627.79 g/mol, XLogP of 4.14, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-amino-1-[benzyl-[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 90681626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).