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

C32H52N6O3S — CID 154623828

IUPACN-[(3S,4R)-1-[(2R)-6-amino-2-(cyclohexylamino)hexanoyl]-3-[(4-methylthiophen-2-yl)methylcarbamoyl]piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide
SMILESCc1csc(CNC(=O)[C@H]2CN(C(=O)[C@@H](CCCCN)NC3CCCCC3)CC[C@H]2NC(=O)N2CCC3(CC2)CC3)c1
InChIInChI=1S/C32H52N6O3S/c1-23-19-25(42-22-23)20-34-29(39)26-21-38(30(40)28(9-5-6-15-33)35-24-7-3-2-4-8-24)16-10-27(26)36-31(41)37-17-13-32(11-12-32)14-18-37/h19,22,24,26-28,35H,2-18,20-21,33H2,1H3,(H,34,39)(H,36,41)/t26-,27+,28+/m0/s1
InChIKeyZKOVXVYVYTWPFS-UPRLRBBYSA-N
MW600.87 g/mol
LogP3.90
Rot. Bonds11

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

N-[(3S,4R)-1-[(2R)-6-amino-2-(cyclohexylamino)hexanoyl]-3-[(4-methylthiophen-2-yl)methylcarbamoyl]piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide (PubChem CID 154623828) has the molecular formula C32H52N6O3S and a molecular weight of 600.87 g/mol. Its IUPAC name is N-[(3S,4R)-1-[(2R)-6-amino-2-(cyclohexylamino)hexanoyl]-3-[(4-methylthiophen-2-yl)methylcarbamoyl]piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[(2R)-6-amino-2-(cyclohexylamino)hexanoyl]-3-[(4-methylthiophen-2-yl)methylcarbamoyl]piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide
PubChem CID154623828
Molecular FormulaC32H52N6O3S
Molecular Weight600.87 g/mol
Exact Mass600.38
IUPAC NameN-[(3S,4R)-1-[(2R)-6-amino-2-(cyclohexylamino)hexanoyl]-3-[(4-methylthiophen-2-yl)methylcarbamoyl]piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide
SMILESCc1csc(CNC(=O)[C@H]2CN(C(=O)[C@@H](CCCCN)NC3CCCCC3)CC[C@H]2NC(=O)N2CCC3(CC2)CC3)c1
InChIInChI=1S/C32H52N6O3S/c1-23-19-25(42-22-23)20-34-29(39)26-21-38(30(40)28(9-5-6-15-33)35-24-7-3-2-4-8-24)16-10-27(26)36-31(41)37-17-13-32(11-12-32)14-18-37/h19,22,24,26-28,35H,2-18,20-21,33H2,1H3,(H,34,39)(H,36,41)/t26-,27+,28+/m0/s1
InChIKeyZKOVXVYVYTWPFS-UPRLRBBYSA-N
XLogP3.90
TPSA119.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.87
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(3S,4R)-1-[(2R)-6-amino-2-(cyclohexylamino)hexanoyl]-3-[(4-methylthiophen-2-yl)methylcarbamoyl]piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[(2R)-6-amino-2-(cyclohexylamino)hexanoyl]-3-[(4-methylthiophen-2-yl)methylcarbamoyl]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-[(4-methylthiophen-2-yl)methylcarbamoyl]piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide (CID 154623828) is N-[(3S,4R)-1-[(2R)-6-amino-2-(cyclohexylamino)hexanoyl]-3-[(4-methylthiophen-2-yl)methylcarbamoyl]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-[(4-methylthiophen-2-yl)methylcarbamoyl]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-[(4-methylthiophen-2-yl)methylcarbamoyl]piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide is Cc1csc(CNC(=O)[C@H]2CN(C(=O)[C@@H](CCCCN)NC3CCCCC3)CC[C@H]2NC(=O)N2CCC3(CC2)CC3)c1.
What is the InChIKey of N-[(3S,4R)-1-[(2R)-6-amino-2-(cyclohexylamino)hexanoyl]-3-[(4-methylthiophen-2-yl)methylcarbamoyl]piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide?
The InChIKey is ZKOVXVYVYTWPFS-UPRLRBBYSA-N. The full InChI is InChI=1S/C32H52N6O3S/c1-23-19-25(42-22-23)20-34-29(39)26-21-38(30(40)28(9-5-6-15-33)35-24-7-3-2-4-8-24)16-10-27(26)36-31(41)37-17-13-32(11-12-32)14-18-37/h19,22,24,26-28,35H,2-18,20-21,33H2,1H3,(H,34,39)(H,36,41)/t26-,27+,28+/m0/s1.
What are the key properties of N-[(3S,4R)-1-[(2R)-6-amino-2-(cyclohexylamino)hexanoyl]-3-[(4-methylthiophen-2-yl)methylcarbamoyl]piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide?
N-[(3S,4R)-1-[(2R)-6-amino-2-(cyclohexylamino)hexanoyl]-3-[(4-methylthiophen-2-yl)methylcarbamoyl]piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide has a molecular weight of 600.87 g/mol, XLogP of 3.90, 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-[(4-methylthiophen-2-yl)methylcarbamoyl]piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide is sourced from PubChem (CID 154623828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).