tert-butyl (3S)-3-[(3S,3aS,6aR)-3-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4,4-dimethylpentanoate

C29H48N2O6 — CID 159300178

IUPACtert-butyl (3S)-3-[(3S,3aS,6aR)-3-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4,4-dimethylpentanoate
SMILESCC(C)(C)OC(=O)C[C@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)CC(CC1CCC1)C(O)C(N)=O)C(C)(C)C
InChIInChI=1S/C29H48N2O6/c1-28(2,3)21(15-23(33)37-29(4,5)6)27(36)31-16-18-11-8-12-20(18)24(31)22(32)14-19(25(34)26(30)35)13-17-9-7-10-17/h17-21,24-25,34H,7-16H2,1-6H3,(H2,30,35)/t18-,19?,20-,21+,24-,25?/m0/s1
InChIKeyLYLROZLACLHSMU-YWWPSPNBSA-N
MW520.71 g/mol
LogP3.62
Rot. Bonds10

About tert-butyl (3S)-3-[(3S,3aS,6aR)-3-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4,4-dimethylpentanoate

tert-butyl (3S)-3-[(3S,3aS,6aR)-3-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4,4-dimethylpentanoate (PubChem CID 159300178) has the molecular formula C29H48N2O6 and a molecular weight of 520.71 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(3S,3aS,6aR)-3-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4,4-dimethylpentanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(3S,3aS,6aR)-3-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4,4-dimethylpentanoate
PubChem CID159300178
Molecular FormulaC29H48N2O6
Molecular Weight520.71 g/mol
Exact Mass520.35
IUPAC Nametert-butyl (3S)-3-[(3S,3aS,6aR)-3-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4,4-dimethylpentanoate
SMILESCC(C)(C)OC(=O)C[C@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)CC(CC1CCC1)C(O)C(N)=O)C(C)(C)C
InChIInChI=1S/C29H48N2O6/c1-28(2,3)21(15-23(33)37-29(4,5)6)27(36)31-16-18-11-8-12-20(18)24(31)22(32)14-19(25(34)26(30)35)13-17-9-7-10-17/h17-21,24-25,34H,7-16H2,1-6H3,(H2,30,35)/t18-,19?,20-,21+,24-,25?/m0/s1
InChIKeyLYLROZLACLHSMU-YWWPSPNBSA-N
XLogP3.62
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.71
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S)-3-[(3S,3aS,6aR)-3-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4,4-dimethylpentanoate with MolForge

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Related Compounds

2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-hydroxyacetamide
CID 58311290
5-[(6S)-5-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-6-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide
CID 59630765
methyl N-[(2S,5S)-5-[[(2S)-1-[(3aS,6aR)-3-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-oxoheptan-2-yl]carbamate
CID 161535917

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(3S,3aS,6aR)-3-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4,4-dimethylpentanoate?
The IUPAC name of tert-butyl (3S)-3-[(3S,3aS,6aR)-3-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4,4-dimethylpentanoate (CID 159300178) is tert-butyl (3S)-3-[(3S,3aS,6aR)-3-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4,4-dimethylpentanoate.
What is the SMILES notation for tert-butyl (3S)-3-[(3S,3aS,6aR)-3-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4,4-dimethylpentanoate?
The canonical SMILES for tert-butyl (3S)-3-[(3S,3aS,6aR)-3-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4,4-dimethylpentanoate is CC(C)(C)OC(=O)C[C@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)CC(CC1CCC1)C(O)C(N)=O)C(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-[(3S,3aS,6aR)-3-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4,4-dimethylpentanoate?
The InChIKey is LYLROZLACLHSMU-YWWPSPNBSA-N. The full InChI is InChI=1S/C29H48N2O6/c1-28(2,3)21(15-23(33)37-29(4,5)6)27(36)31-16-18-11-8-12-20(18)24(31)22(32)14-19(25(34)26(30)35)13-17-9-7-10-17/h17-21,24-25,34H,7-16H2,1-6H3,(H2,30,35)/t18-,19?,20-,21+,24-,25?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(3S,3aS,6aR)-3-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4,4-dimethylpentanoate?
tert-butyl (3S)-3-[(3S,3aS,6aR)-3-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4,4-dimethylpentanoate has a molecular weight of 520.71 g/mol, XLogP of 3.62, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(3S,3aS,6aR)-3-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 159300178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).