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

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

(6S)-5-(2-cyclohexylacetyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide (PubChem CID 171088167) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is (6S)-5-(2-cyclohexylacetyl)-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-(2-cyclohexylacetyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
PubChem CID	171088167
Molecular Formula	C22H33N3O4
Molecular Weight	403.52 g/mol
Exact Mass	403.25
IUPAC Name	(6S)-5-(2-cyclohexylacetyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
SMILES	O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1CC2(CC2)CN1C(=O)CC1CCCCC1
InChI	InChI=1S/C22H33N3O4/c26-13-17(11-16-6-9-23-20(16)28)24-21(29)18-12-22(7-8-22)14-25(18)19(27)10-15-4-2-1-3-5-15/h13,15-18H,1-12,14H2,(H,23,28)(H,24,29)/t16-,17-,18-/m0/s1
InChIKey	QZDYUABPGHLFLW-BZSNNMDCSA-N
XLogP	1.55
TPSA	95.58 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.52
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6S)-5-(2-cyclohexylacetyl)-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-(2-cyclohexylacetyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide (CID 171088167) is (6S)-5-(2-cyclohexylacetyl)-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-(2-cyclohexylacetyl)-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-(2-cyclohexylacetyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide is O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1CC2(CC2)CN1C(=O)CC1CCCCC1.

What is the InChIKey of (6S)-5-(2-cyclohexylacetyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide?

The InChIKey is QZDYUABPGHLFLW-BZSNNMDCSA-N. The full InChI is InChI=1S/C22H33N3O4/c26-13-17(11-16-6-9-23-20(16)28)24-21(29)18-12-22(7-8-22)14-25(18)19(27)10-15-4-2-1-3-5-15/h13,15-18H,1-12,14H2,(H,23,28)(H,24,29)/t16-,17-,18-/m0/s1.

What are the key properties of (6S)-5-(2-cyclohexylacetyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide?

(6S)-5-(2-cyclohexylacetyl)-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 403.52 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-5-(2-cyclohexylacetyl)-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 171088167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).