N-[(3S,4R)-1-[(2R)-2-[cyclohexyl(methyl)amino]-6-(dimethylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide

C34H56N6O3S — CID 154623824

IUPACN-[(3S,4R)-1-[(2R)-2-[cyclohexyl(methyl)amino]-6-(dimethylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide
SMILESCN(C)CCCC[C@H](C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC2)CC3)[C@@H](C(=O)NCc2cccs2)C1)N(C)C1CCCCC1
InChIInChI=1S/C34H56N6O3S/c1-37(2)19-8-7-13-30(38(3)26-10-5-4-6-11-26)32(42)40-20-14-29(28(25-40)31(41)35-24-27-12-9-23-44-27)36-33(43)39-21-17-34(15-16-34)18-22-39/h9,12,23,26,28-30H,4-8,10-11,13-22,24-25H2,1-3H3,(H,35,41)(H,36,43)/t28-,29+,30+/m0/s1
InChIKeySHNPTOPUNIOIIA-FRXPANAUSA-N
MW628.93 g/mol
LogP4.53
Rot. Bonds12

About N-[(3S,4R)-1-[(2R)-2-[cyclohexyl(methyl)amino]-6-(dimethylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide

N-[(3S,4R)-1-[(2R)-2-[cyclohexyl(methyl)amino]-6-(dimethylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide (PubChem CID 154623824) has the molecular formula C34H56N6O3S and a molecular weight of 628.93 g/mol. Its IUPAC name is N-[(3S,4R)-1-[(2R)-2-[cyclohexyl(methyl)amino]-6-(dimethylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[(2R)-2-[cyclohexyl(methyl)amino]-6-(dimethylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide
PubChem CID154623824
Molecular FormulaC34H56N6O3S
Molecular Weight628.93 g/mol
Exact Mass628.41
IUPAC NameN-[(3S,4R)-1-[(2R)-2-[cyclohexyl(methyl)amino]-6-(dimethylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide
SMILESCN(C)CCCC[C@H](C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC2)CC3)[C@@H](C(=O)NCc2cccs2)C1)N(C)C1CCCCC1
InChIInChI=1S/C34H56N6O3S/c1-37(2)19-8-7-13-30(38(3)26-10-5-4-6-11-26)32(42)40-20-14-29(28(25-40)31(41)35-24-27-12-9-23-44-27)36-33(43)39-21-17-34(15-16-34)18-22-39/h9,12,23,26,28-30H,4-8,10-11,13-22,24-25H2,1-3H3,(H,35,41)(H,36,43)/t28-,29+,30+/m0/s1
InChIKeySHNPTOPUNIOIIA-FRXPANAUSA-N
XLogP4.53
TPSA88.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.93
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[(2R)-2-[cyclohexyl(methyl)amino]-6-(dimethylamino)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-[cyclohexyl(methyl)amino]-6-(dimethylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide (CID 154623824) is N-[(3S,4R)-1-[(2R)-2-[cyclohexyl(methyl)amino]-6-(dimethylamino)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-[cyclohexyl(methyl)amino]-6-(dimethylamino)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-[cyclohexyl(methyl)amino]-6-(dimethylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide is CN(C)CCCC[C@H](C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC2)CC3)[C@@H](C(=O)NCc2cccs2)C1)N(C)C1CCCCC1.
What is the InChIKey of N-[(3S,4R)-1-[(2R)-2-[cyclohexyl(methyl)amino]-6-(dimethylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide?
The InChIKey is SHNPTOPUNIOIIA-FRXPANAUSA-N. The full InChI is InChI=1S/C34H56N6O3S/c1-37(2)19-8-7-13-30(38(3)26-10-5-4-6-11-26)32(42)40-20-14-29(28(25-40)31(41)35-24-27-12-9-23-44-27)36-33(43)39-21-17-34(15-16-34)18-22-39/h9,12,23,26,28-30H,4-8,10-11,13-22,24-25H2,1-3H3,(H,35,41)(H,36,43)/t28-,29+,30+/m0/s1.
What are the key properties of N-[(3S,4R)-1-[(2R)-2-[cyclohexyl(methyl)amino]-6-(dimethylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide?
N-[(3S,4R)-1-[(2R)-2-[cyclohexyl(methyl)amino]-6-(dimethylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide has a molecular weight of 628.93 g/mol, XLogP of 4.53, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-[(2R)-2-[cyclohexyl(methyl)amino]-6-(dimethylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide is sourced from PubChem (CID 154623824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).