tert-butyl N-[(2S)-1-[6-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C29H49N3O6 — CID 59630860

IUPACtert-butyl N-[(2S)-1-[6-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CC2(CC1C(=O)CC(CC1CCC1)C(O)C(N)=O)CC2(C)C)C(C)(C)C
InChIInChI=1S/C29H49N3O6/c1-26(2,3)22(31-25(37)38-27(4,5)6)24(36)32-16-29(15-28(29,7)8)14-19(32)20(33)13-18(21(34)23(30)35)12-17-10-9-11-17/h17-19,21-22,34H,9-16H2,1-8H3,(H2,30,35)(H,31,37)/t18?,19?,21?,22-,29?/m1/s1
InChIKeyGIFZCYNVOGKJGW-DAMLLOGZSA-N
MW535.73 g/mol
LogP3.55
Rot. Bonds9

About tert-butyl N-[(2S)-1-[6-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[6-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 59630860) has the molecular formula C29H49N3O6 and a molecular weight of 535.73 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[6-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[6-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID59630860
Molecular FormulaC29H49N3O6
Molecular Weight535.73 g/mol
Exact Mass535.36
IUPAC Nametert-butyl N-[(2S)-1-[6-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CC2(CC1C(=O)CC(CC1CCC1)C(O)C(N)=O)CC2(C)C)C(C)(C)C
InChIInChI=1S/C29H49N3O6/c1-26(2,3)22(31-25(37)38-27(4,5)6)24(36)32-16-29(15-28(29,7)8)14-19(32)20(33)13-18(21(34)23(30)35)12-17-10-9-11-17/h17-19,21-22,34H,9-16H2,1-8H3,(H2,30,35)(H,31,37)/t18?,19?,21?,22-,29?/m1/s1
InChIKeyGIFZCYNVOGKJGW-DAMLLOGZSA-N
XLogP3.55
TPSA139.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.73
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-1-[6-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[6-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[6-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 59630860) is tert-butyl N-[(2S)-1-[6-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[6-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[6-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1CC2(CC1C(=O)CC(CC1CCC1)C(O)C(N)=O)CC2(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[6-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is GIFZCYNVOGKJGW-DAMLLOGZSA-N. The full InChI is InChI=1S/C29H49N3O6/c1-26(2,3)22(31-25(37)38-27(4,5)6)24(36)32-16-29(15-28(29,7)8)14-19(32)20(33)13-18(21(34)23(30)35)12-17-10-9-11-17/h17-19,21-22,34H,9-16H2,1-8H3,(H2,30,35)(H,31,37)/t18?,19?,21?,22-,29?/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[6-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[6-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 535.73 g/mol, XLogP of 3.55, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[6-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59630860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).