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

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

N-[(3S,4R)-1-[(2R)-6-amino-2-(cyclohexylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide (PubChem CID 134524393) has the molecular formula C31H50N6O3S and a molecular weight of 586.85 g/mol. Its IUPAC name is N-[(3S,4R)-1-[(2R)-6-amino-2-(cyclohexylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide.

Molecular Properties

Compound Name	N-[(3S,4R)-1-[(2R)-6-amino-2-(cyclohexylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide
PubChem CID	134524393
Molecular Formula	C31H50N6O3S
Molecular Weight	586.85 g/mol
Exact Mass	586.37
IUPAC Name	N-[(3S,4R)-1-[(2R)-6-amino-2-(cyclohexylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide
SMILES	NCCCC[C@@H](NC1CCCCC1)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC2)CC3)[C@@H](C(=O)NCc2cccs2)C1
InChI	InChI=1S/C31H50N6O3S/c32-16-5-4-10-27(34-23-7-2-1-3-8-23)29(39)37-17-11-26(25(22-37)28(38)33-21-24-9-6-20-41-24)35-30(40)36-18-14-31(12-13-31)15-19-36/h6,9,20,23,25-27,34H,1-5,7-8,10-19,21-22,32H2,(H,33,38)(H,35,40)/t25-,26+,27+/m0/s1
InChIKey	ZCKMEKYKOHTVDW-OYUWMTPXSA-N
XLogP	3.59
TPSA	119.80 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.85
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[(2R)-6-amino-2-(cyclohexylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide?

The IUPAC name of N-[(3S,4R)-1-[(2R)-6-amino-2-(cyclohexylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide (CID 134524393) is N-[(3S,4R)-1-[(2R)-6-amino-2-(cyclohexylamino)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)-6-amino-2-(cyclohexylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide?

The canonical SMILES for N-[(3S,4R)-1-[(2R)-6-amino-2-(cyclohexylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide is NCCCC[C@@H](NC1CCCCC1)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)-6-amino-2-(cyclohexylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide?

The InChIKey is ZCKMEKYKOHTVDW-OYUWMTPXSA-N. The full InChI is InChI=1S/C31H50N6O3S/c32-16-5-4-10-27(34-23-7-2-1-3-8-23)29(39)37-17-11-26(25(22-37)28(38)33-21-24-9-6-20-41-24)35-30(40)36-18-14-31(12-13-31)15-19-36/h6,9,20,23,25-27,34H,1-5,7-8,10-19,21-22,32H2,(H,33,38)(H,35,40)/t25-,26+,27+/m0/s1.

What are the key properties of N-[(3S,4R)-1-[(2R)-6-amino-2-(cyclohexylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide?

N-[(3S,4R)-1-[(2R)-6-amino-2-(cyclohexylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide has a molecular weight of 586.85 g/mol, XLogP of 3.59, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4R)-1-[(2R)-6-amino-2-(cyclohexylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide is sourced from PubChem (CID 134524393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).