(5S)-9-[(3aR,6aS)-2-(4,6-dimethylpyrimidine-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-5-butyl-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one

C32H49N5O4 — CID 46882076

IUPAC(5S)-9-[(3aR,6aS)-2-(4,6-dimethylpyrimidine-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-5-butyl-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESCCCC[C@H]1CN(CC2CCOCC2)C(=O)OC12CCN(C1C[C@@H]3CN(C(=O)c4c(C)ncnc4C)C[C@@H]3C1)CC2
InChIInChI=1S/C32H49N5O4/c1-4-5-6-27-20-37(17-24-7-13-40-14-8-24)31(39)41-32(27)9-11-35(12-10-32)28-15-25-18-36(19-26(25)16-28)30(38)29-22(2)33-21-34-23(29)3/h21,24-28H,4-20H2,1-3H3/t25-,26+,27-,28?/m0/s1
InChIKeyYAZJSBVHNKRUFQ-KSAQDQTQSA-N
MW567.78 g/mol
LogP4.46
Rot. Bonds7

About (5S)-9-[(3aR,6aS)-2-(4,6-dimethylpyrimidine-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-5-butyl-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one

(5S)-9-[(3aR,6aS)-2-(4,6-dimethylpyrimidine-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-5-butyl-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 46882076) has the molecular formula C32H49N5O4 and a molecular weight of 567.78 g/mol. Its IUPAC name is (5S)-9-[(3aR,6aS)-2-(4,6-dimethylpyrimidine-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-5-butyl-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name(5S)-9-[(3aR,6aS)-2-(4,6-dimethylpyrimidine-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-5-butyl-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
PubChem CID46882076
Molecular FormulaC32H49N5O4
Molecular Weight567.78 g/mol
Exact Mass567.38
IUPAC Name(5S)-9-[(3aR,6aS)-2-(4,6-dimethylpyrimidine-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-5-butyl-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESCCCC[C@H]1CN(CC2CCOCC2)C(=O)OC12CCN(C1C[C@@H]3CN(C(=O)c4c(C)ncnc4C)C[C@@H]3C1)CC2
InChIInChI=1S/C32H49N5O4/c1-4-5-6-27-20-37(17-24-7-13-40-14-8-24)31(39)41-32(27)9-11-35(12-10-32)28-15-25-18-36(19-26(25)16-28)30(38)29-22(2)33-21-34-23(29)3/h21,24-28H,4-20H2,1-3H3/t25-,26+,27-,28?/m0/s1
InChIKeyYAZJSBVHNKRUFQ-KSAQDQTQSA-N
XLogP4.46
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.78
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5S)-9-[(3aR,6aS)-2-(4,6-dimethylpyrimidine-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-5-butyl-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-9-[(3aR,6aS)-2-(4,6-dimethylpyrimidine-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-5-butyl-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of (5S)-9-[(3aR,6aS)-2-(4,6-dimethylpyrimidine-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-5-butyl-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (CID 46882076) is (5S)-9-[(3aR,6aS)-2-(4,6-dimethylpyrimidine-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-5-butyl-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for (5S)-9-[(3aR,6aS)-2-(4,6-dimethylpyrimidine-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-5-butyl-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for (5S)-9-[(3aR,6aS)-2-(4,6-dimethylpyrimidine-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-5-butyl-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is CCCC[C@H]1CN(CC2CCOCC2)C(=O)OC12CCN(C1C[C@@H]3CN(C(=O)c4c(C)ncnc4C)C[C@@H]3C1)CC2.
What is the InChIKey of (5S)-9-[(3aR,6aS)-2-(4,6-dimethylpyrimidine-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-5-butyl-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is YAZJSBVHNKRUFQ-KSAQDQTQSA-N. The full InChI is InChI=1S/C32H49N5O4/c1-4-5-6-27-20-37(17-24-7-13-40-14-8-24)31(39)41-32(27)9-11-35(12-10-32)28-15-25-18-36(19-26(25)16-28)30(38)29-22(2)33-21-34-23(29)3/h21,24-28H,4-20H2,1-3H3/t25-,26+,27-,28?/m0/s1.
What are the key properties of (5S)-9-[(3aR,6aS)-2-(4,6-dimethylpyrimidine-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-5-butyl-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
(5S)-9-[(3aR,6aS)-2-(4,6-dimethylpyrimidine-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-5-butyl-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 567.78 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-[(3aR,6aS)-2-(4,6-dimethylpyrimidine-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-5-butyl-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 46882076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).