(3S)-1-[(2S)-1-[(10S)-3-(6-azaspiro[2.5]octan-6-ylmethyl)-3-ethyl-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one

C33H58N4O4 — CID 138749147

IUPAC(3S)-1-[(2S)-1-[(10S)-3-(6-azaspiro[2.5]octan-6-ylmethyl)-3-ethyl-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESCCC1(CN2CCC3(CC2)CC3)COC2(CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)[C@@H](C)C2)OC1
InChIInChI=1S/C33H58N4O4/c1-7-31(21-35-14-10-32(8-9-32)11-15-35)22-40-33(41-23-31)12-16-36(26(6)20-33)30(39)28(19-25(4)5)37-17-13-34-27(29(37)38)18-24(2)3/h24-28,34H,7-23H2,1-6H3/t26-,27-,28-,31?,33?/m0/s1
InChIKeyKLQDFILDGLEDHF-RDCWJEMFSA-N
MW574.85 g/mol
LogP4.27
Rot. Bonds9

About (3S)-1-[(2S)-1-[(10S)-3-(6-azaspiro[2.5]octan-6-ylmethyl)-3-ethyl-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one

(3S)-1-[(2S)-1-[(10S)-3-(6-azaspiro[2.5]octan-6-ylmethyl)-3-ethyl-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (PubChem CID 138749147) has the molecular formula C33H58N4O4 and a molecular weight of 574.85 g/mol. Its IUPAC name is (3S)-1-[(2S)-1-[(10S)-3-(6-azaspiro[2.5]octan-6-ylmethyl)-3-ethyl-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-[(2S)-1-[(10S)-3-(6-azaspiro[2.5]octan-6-ylmethyl)-3-ethyl-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
PubChem CID138749147
Molecular FormulaC33H58N4O4
Molecular Weight574.85 g/mol
Exact Mass574.45
IUPAC Name(3S)-1-[(2S)-1-[(10S)-3-(6-azaspiro[2.5]octan-6-ylmethyl)-3-ethyl-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESCCC1(CN2CCC3(CC2)CC3)COC2(CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)[C@@H](C)C2)OC1
InChIInChI=1S/C33H58N4O4/c1-7-31(21-35-14-10-32(8-9-32)11-15-35)22-40-33(41-23-31)12-16-36(26(6)20-33)30(39)28(19-25(4)5)37-17-13-34-27(29(37)38)18-24(2)3/h24-28,34H,7-23H2,1-6H3/t26-,27-,28-,31?,33?/m0/s1
InChIKeyKLQDFILDGLEDHF-RDCWJEMFSA-N
XLogP4.27
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.85
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-1-[(2S)-1-[(10S)-3-(6-azaspiro[2.5]octan-6-ylmethyl)-3-ethyl-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one 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 (3S)-1-[(2S)-1-[(10S)-3-(6-azaspiro[2.5]octan-6-ylmethyl)-3-ethyl-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The IUPAC name of (3S)-1-[(2S)-1-[(10S)-3-(6-azaspiro[2.5]octan-6-ylmethyl)-3-ethyl-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (CID 138749147) is (3S)-1-[(2S)-1-[(10S)-3-(6-azaspiro[2.5]octan-6-ylmethyl)-3-ethyl-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one.
What is the SMILES notation for (3S)-1-[(2S)-1-[(10S)-3-(6-azaspiro[2.5]octan-6-ylmethyl)-3-ethyl-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The canonical SMILES for (3S)-1-[(2S)-1-[(10S)-3-(6-azaspiro[2.5]octan-6-ylmethyl)-3-ethyl-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is CCC1(CN2CCC3(CC2)CC3)COC2(CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)[C@@H](C)C2)OC1.
What is the InChIKey of (3S)-1-[(2S)-1-[(10S)-3-(6-azaspiro[2.5]octan-6-ylmethyl)-3-ethyl-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The InChIKey is KLQDFILDGLEDHF-RDCWJEMFSA-N. The full InChI is InChI=1S/C33H58N4O4/c1-7-31(21-35-14-10-32(8-9-32)11-15-35)22-40-33(41-23-31)12-16-36(26(6)20-33)30(39)28(19-25(4)5)37-17-13-34-27(29(37)38)18-24(2)3/h24-28,34H,7-23H2,1-6H3/t26-,27-,28-,31?,33?/m0/s1.
What are the key properties of (3S)-1-[(2S)-1-[(10S)-3-(6-azaspiro[2.5]octan-6-ylmethyl)-3-ethyl-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
(3S)-1-[(2S)-1-[(10S)-3-(6-azaspiro[2.5]octan-6-ylmethyl)-3-ethyl-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one has a molecular weight of 574.85 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-1-[(10S)-3-(6-azaspiro[2.5]octan-6-ylmethyl)-3-ethyl-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 138749147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).