(6S)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide

C25H41N5O5 — CID 162685256

IUPAC(6S)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
SMILESCC(C)(C)NC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C(C)(C)C
InChIInChI=1S/C25H41N5O5/c1-23(2,3)18(28-22(35)29-24(4,5)6)21(34)30-14-25(8-9-25)12-17(30)20(33)27-16(13-31)11-15-7-10-26-19(15)32/h13,15-18H,7-12,14H2,1-6H3,(H,26,32)(H,27,33)(H2,28,29,35)/t15-,16-,17-,18+/m0/s1
InChIKeyZZMLTHPXYFURIW-XLAORIBOSA-N
MW491.63 g/mol
LogP1.09
Rot. Bonds7

About (6S)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide

(6S)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide (PubChem CID 162685256) has the molecular formula C25H41N5O5 and a molecular weight of 491.63 g/mol. Its IUPAC name is (6S)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide.

Molecular Properties

Compound Name(6S)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
PubChem CID162685256
Molecular FormulaC25H41N5O5
Molecular Weight491.63 g/mol
Exact Mass491.31
IUPAC Name(6S)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
SMILESCC(C)(C)NC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C(C)(C)C
InChIInChI=1S/C25H41N5O5/c1-23(2,3)18(28-22(35)29-24(4,5)6)21(34)30-14-25(8-9-25)12-17(30)20(33)27-16(13-31)11-15-7-10-26-19(15)32/h13,15-18H,7-12,14H2,1-6H3,(H,26,32)(H,27,33)(H2,28,29,35)/t15-,16-,17-,18+/m0/s1
InChIKeyZZMLTHPXYFURIW-XLAORIBOSA-N
XLogP1.09
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (6S)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide?
The IUPAC name of (6S)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide (CID 162685256) is (6S)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide.
What is the SMILES notation for (6S)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide?
The canonical SMILES for (6S)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide is CC(C)(C)NC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C(C)(C)C.
What is the InChIKey of (6S)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide?
The InChIKey is ZZMLTHPXYFURIW-XLAORIBOSA-N. The full InChI is InChI=1S/C25H41N5O5/c1-23(2,3)18(28-22(35)29-24(4,5)6)21(34)30-14-25(8-9-25)12-17(30)20(33)27-16(13-31)11-15-7-10-26-19(15)32/h13,15-18H,7-12,14H2,1-6H3,(H,26,32)(H,27,33)(H2,28,29,35)/t15-,16-,17-,18+/m0/s1.
What are the key properties of (6S)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide?
(6S)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide has a molecular weight of 491.63 g/mol, XLogP of 1.09, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide is sourced from PubChem (CID 162685256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).