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

C42H63N7O3S2 — CID 155064987

IUPACN-[(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
SMILESCSNCCCC[C@@H](NC1CCC2(CC1)CCN(Cc1ccccc1)C2)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC2)CC3)[C@@H](C(=O)NCc2cccs2)C1
InChIInChI=1S/C42H63N7O3S2/c1-53-44-22-6-5-11-37(45-33-12-15-42(16-13-33)19-24-47(31-42)29-32-8-3-2-4-9-32)39(51)49-23-14-36(35(30-49)38(50)43-28-34-10-7-27-54-34)46-40(52)48-25-20-41(17-18-41)21-26-48/h2-4,7-10,27,33,35-37,44-45H,5-6,11-26,28-31H2,1H3,(H,43,50)(H,46,52)/t33?,35-,36+,37+,42?/m0/s1
InChIKeyGZBNSYOQYRTPNC-LIBHBZCFSA-N
MW778.15 g/mol
LogP6.00
Rot. Bonds15

About 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

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 (PubChem CID 155064987) has the molecular formula C42H63N7O3S2 and a molecular weight of 778.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID155064987
Molecular FormulaC42H63N7O3S2
Molecular Weight778.15 g/mol
Exact Mass777.44
IUPAC NameN-[(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
SMILESCSNCCCC[C@@H](NC1CCC2(CC1)CCN(Cc1ccccc1)C2)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC2)CC3)[C@@H](C(=O)NCc2cccs2)C1
InChIInChI=1S/C42H63N7O3S2/c1-53-44-22-6-5-11-37(45-33-12-15-42(16-13-33)19-24-47(31-42)29-32-8-3-2-4-9-32)39(51)49-23-14-36(35(30-49)38(50)43-28-34-10-7-27-54-34)46-40(52)48-25-20-41(17-18-41)21-26-48/h2-4,7-10,27,33,35-37,44-45H,5-6,11-26,28-31H2,1H3,(H,43,50)(H,46,52)/t33?,35-,36+,37+,42?/m0/s1
InChIKeyGZBNSYOQYRTPNC-LIBHBZCFSA-N
XLogP6.00
TPSA109.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.15
LogP ≤ 56.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-7-cyclopropylsulfonylheptanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide
CID 158392790
(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
[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
[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
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)hexanoic acid
CID 134523801
(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
[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
(7R)-N-[(3S,4R)-1-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-1-oxo-2-azaspiro[4.5]decane-7-carboxamide
CID 155064975
[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
(3S,4R)-1-[(2R)-2-[cyclohexyl(methyl)amino]-6-(dimethylamino)hexanoyl]-4-[(2,4-difluorobenzoyl)amino]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 154623855

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSNCCCC[C@@H](NC1CCC2(CC1)CCN(Cc1ccccc1)C2)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC2)CC3)[C@@H](C(=O)NCc2cccs2)C1.
What is the InChIKey of 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?
The InChIKey is GZBNSYOQYRTPNC-LIBHBZCFSA-N. The full InChI is InChI=1S/C42H63N7O3S2/c1-53-44-22-6-5-11-37(45-33-12-15-42(16-13-33)19-24-47(31-42)29-32-8-3-2-4-9-32)39(51)49-23-14-36(35(30-49)38(50)43-28-34-10-7-27-54-34)46-40(52)48-25-20-41(17-18-41)21-26-48/h2-4,7-10,27,33,35-37,44-45H,5-6,11-26,28-31H2,1H3,(H,43,50)(H,46,52)/t33?,35-,36+,37+,42?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 778.15 g/mol, XLogP of 6.00, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155064987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).