(2S)-1-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-[bis(deuteriomethyl)amino]hexanoyl]-4-(2-cyclopentylacetyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide

C41H62N6O3S — CID 153280667

IUPAC(2S)-1-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-[bis(deuteriomethyl)amino]hexanoyl]-4-(2-cyclopentylacetyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide
SMILES[2H]CN(C[2H])CCCC[C@H](NC1CCC2(CC1)CCN(Cc1ccccc1)C2)C(=O)N1CCN(C(=O)CC2CCCC2)C[C@H]1C(=O)NCc1cccs1
InChIInChI=1S/C41H62N6O3S/c1-44(2)22-9-8-16-36(43-34-17-19-41(20-18-34)21-23-45(31-41)29-33-13-4-3-5-14-33)40(50)47-25-24-46(38(48)27-32-11-6-7-12-32)30-37(47)39(49)42-28-35-15-10-26-51-35/h3-5,10,13-15,26,32,34,36-37,43H,6-9,11-12,16-25,27-31H2,1-2H3,(H,42,49)/t34?,36-,37-,41?/m0/s1/i1D,2D
InChIKeyPZJSOPBELHUEHX-RHWXGZRSSA-N
MW721.07 g/mol
LogP5.51
Rot. Bonds17

About (2S)-1-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-[bis(deuteriomethyl)amino]hexanoyl]-4-(2-cyclopentylacetyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide

(2S)-1-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-[bis(deuteriomethyl)amino]hexanoyl]-4-(2-cyclopentylacetyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide (PubChem CID 153280667) has the molecular formula C41H62N6O3S and a molecular weight of 721.07 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-[bis(deuteriomethyl)amino]hexanoyl]-4-(2-cyclopentylacetyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-[bis(deuteriomethyl)amino]hexanoyl]-4-(2-cyclopentylacetyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide
PubChem CID153280667
Molecular FormulaC41H62N6O3S
Molecular Weight721.07 g/mol
Exact Mass720.47
IUPAC Name(2S)-1-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-[bis(deuteriomethyl)amino]hexanoyl]-4-(2-cyclopentylacetyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide
SMILES[2H]CN(C[2H])CCCC[C@H](NC1CCC2(CC1)CCN(Cc1ccccc1)C2)C(=O)N1CCN(C(=O)CC2CCCC2)C[C@H]1C(=O)NCc1cccs1
InChIInChI=1S/C41H62N6O3S/c1-44(2)22-9-8-16-36(43-34-17-19-41(20-18-34)21-23-45(31-41)29-33-13-4-3-5-14-33)40(50)47-25-24-46(38(48)27-32-11-6-7-12-32)30-37(47)39(49)42-28-35-15-10-26-51-35/h3-5,10,13-15,26,32,34,36-37,43H,6-9,11-12,16-25,27-31H2,1-2H3,(H,42,49)/t34?,36-,37-,41?/m0/s1/i1D,2D
InChIKeyPZJSOPBELHUEHX-RHWXGZRSSA-N
XLogP5.51
TPSA88.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.07
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-[bis(deuteriomethyl)amino]hexanoyl]-4-(2-cyclopentylacetyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide with MolForge

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Related Compounds

[3-(aminomethyl)phenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(methanesulfonamido)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 146257481
1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(methanesulfonamido)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 146257565
(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(dimethylamino)-1-[(2S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-(3-thiophen-2-ylpropanoyl)piperazin-1-yl]hexan-1-one
CID 158993691
[3-[amino(methoxy)methyl]phenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(methanesulfonamido)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 146257356
[4-(aminomethyl)naphthalen-1-yl] (3S)-4-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-3-(1-deuteriocyclohexyl)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 153280677
(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(dimethylamino)hexanoic acid
CID 134523801
N-[(3S,4R)-1-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(methylsulfanylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide
CID 155064987
[3-(aminomethyl)-2-chlorophenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate
CID 159050972
(2-chloro-3,4-dimethylphenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-6-(propan-2-ylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 146257564
(2S)-1-[3-cyclohexyl-2-(cyclohexylamino)propanoyl]-4-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide
CID 146257438
1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)-methylamino]-6-(dimethylamino)hexanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate
CID 157307306
[3-(aminomethyl)-2-chlorophenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate;[4-(aminomethyl)naphthalen-1-yl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate;1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)methyl]-6-(methanesulfonamido)hexanoyl]-3-(1H-pyrrol-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 160738728

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-[bis(deuteriomethyl)amino]hexanoyl]-4-(2-cyclopentylacetyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-[bis(deuteriomethyl)amino]hexanoyl]-4-(2-cyclopentylacetyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide (CID 153280667) is (2S)-1-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-[bis(deuteriomethyl)amino]hexanoyl]-4-(2-cyclopentylacetyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-[bis(deuteriomethyl)amino]hexanoyl]-4-(2-cyclopentylacetyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-[bis(deuteriomethyl)amino]hexanoyl]-4-(2-cyclopentylacetyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide is [2H]CN(C[2H])CCCC[C@H](NC1CCC2(CC1)CCN(Cc1ccccc1)C2)C(=O)N1CCN(C(=O)CC2CCCC2)C[C@H]1C(=O)NCc1cccs1.
What is the InChIKey of (2S)-1-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-[bis(deuteriomethyl)amino]hexanoyl]-4-(2-cyclopentylacetyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide?
The InChIKey is PZJSOPBELHUEHX-RHWXGZRSSA-N. The full InChI is InChI=1S/C41H62N6O3S/c1-44(2)22-9-8-16-36(43-34-17-19-41(20-18-34)21-23-45(31-41)29-33-13-4-3-5-14-33)40(50)47-25-24-46(38(48)27-32-11-6-7-12-32)30-37(47)39(49)42-28-35-15-10-26-51-35/h3-5,10,13-15,26,32,34,36-37,43H,6-9,11-12,16-25,27-31H2,1-2H3,(H,42,49)/t34?,36-,37-,41?/m0/s1/i1D,2D.
What are the key properties of (2S)-1-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-[bis(deuteriomethyl)amino]hexanoyl]-4-(2-cyclopentylacetyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide?
(2S)-1-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-[bis(deuteriomethyl)amino]hexanoyl]-4-(2-cyclopentylacetyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide has a molecular weight of 721.07 g/mol, XLogP of 5.51, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-[bis(deuteriomethyl)amino]hexanoyl]-4-(2-cyclopentylacetyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide is sourced from PubChem (CID 153280667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).