5-[(5S,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide

C25H41N3O4 — CID 59630737

IUPAC5-[(5S,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide
SMILESCC(C)(C)[C@H](N)C(=O)N1C[C@]2(C[C@H]1C(=O)CC(CC1CCC1)C(O)C(N)=O)CC21CCC1
InChIInChI=1S/C25H41N3O4/c1-23(2,3)20(26)22(32)28-14-25(13-24(25)8-5-9-24)12-17(28)18(29)11-16(19(30)21(27)31)10-15-6-4-7-15/h15-17,19-20,30H,4-14,26H2,1-3H3,(H2,27,31)/t16?,17-,19?,20+,25-/m0/s1
InChIKeyMGWYRTAUMPLSSQ-MXMOMJSESA-N
MW447.62 g/mol
LogP2.13
Rot. Bonds8

About 5-[(5S,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide

5-[(5S,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide (PubChem CID 59630737) has the molecular formula C25H41N3O4 and a molecular weight of 447.62 g/mol. Its IUPAC name is 5-[(5S,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide.

Molecular Properties

Compound Name5-[(5S,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide
PubChem CID59630737
Molecular FormulaC25H41N3O4
Molecular Weight447.62 g/mol
Exact Mass447.31
IUPAC Name5-[(5S,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide
SMILESCC(C)(C)[C@H](N)C(=O)N1C[C@]2(C[C@H]1C(=O)CC(CC1CCC1)C(O)C(N)=O)CC21CCC1
InChIInChI=1S/C25H41N3O4/c1-23(2,3)20(26)22(32)28-14-25(13-24(25)8-5-9-24)12-17(28)18(29)11-16(19(30)21(27)31)10-15-6-4-7-15/h15-17,19-20,30H,4-14,26H2,1-3H3,(H2,27,31)/t16?,17-,19?,20+,25-/m0/s1
InChIKeyMGWYRTAUMPLSSQ-MXMOMJSESA-N
XLogP2.13
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(5S,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide?
The IUPAC name of 5-[(5S,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide (CID 59630737) is 5-[(5S,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide.
What is the SMILES notation for 5-[(5S,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide?
The canonical SMILES for 5-[(5S,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide is CC(C)(C)[C@H](N)C(=O)N1C[C@]2(C[C@H]1C(=O)CC(CC1CCC1)C(O)C(N)=O)CC21CCC1.
What is the InChIKey of 5-[(5S,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide?
The InChIKey is MGWYRTAUMPLSSQ-MXMOMJSESA-N. The full InChI is InChI=1S/C25H41N3O4/c1-23(2,3)20(26)22(32)28-14-25(13-24(25)8-5-9-24)12-17(28)18(29)11-16(19(30)21(27)31)10-15-6-4-7-15/h15-17,19-20,30H,4-14,26H2,1-3H3,(H2,27,31)/t16?,17-,19?,20+,25-/m0/s1.
What are the key properties of 5-[(5S,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide?
5-[(5S,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide has a molecular weight of 447.62 g/mol, XLogP of 2.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5S,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide is sourced from PubChem (CID 59630737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).