N-[1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-6-(methylcarbamothioylamino)-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide

C49H62N6O5S — CID 23277794

IUPACN-[1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-6-(methylcarbamothioylamino)-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide
SMILESCNC(=S)NCC#CCC(NC(=O)C(Cc1ccc2ccccc2c1)Cc1cccc2ccccc12)C(=O)NC(CC1CCCCC1)C(O)CC(=O)NCCN1CCOCC1
InChIInChI=1S/C49H62N6O5S/c1-50-49(61)52-23-10-9-20-43(48(59)54-44(32-35-12-3-2-4-13-35)45(56)34-46(57)51-24-25-55-26-28-60-29-27-55)53-47(58)41(31-36-21-22-37-14-5-6-16-39(37)30-36)33-40-18-11-17-38-15-7-8-19-42(38)40/h5-8,11,14-19,21-22,30,35,41,43-45,56H,2-4,12-13,20,23-29,31-34H2,1H3,(H,51,57)(H,53,58)(H,54,59)(H2,50,52,61)
InChIKeyLSTXQHFVSHYSMA-UHFFFAOYSA-N
MW847.14 g/mol
LogP5.02
Rot. Bonds18

About N-[1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-6-(methylcarbamothioylamino)-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide

N-[1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-6-(methylcarbamothioylamino)-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide (PubChem CID 23277794) has the molecular formula C49H62N6O5S and a molecular weight of 847.14 g/mol. Its IUPAC name is N-[1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-6-(methylcarbamothioylamino)-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide.

Molecular Properties

Compound NameN-[1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-6-(methylcarbamothioylamino)-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide
PubChem CID23277794
Molecular FormulaC49H62N6O5S
Molecular Weight847.14 g/mol
Exact Mass846.45
IUPAC NameN-[1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-6-(methylcarbamothioylamino)-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide
SMILESCNC(=S)NCC#CCC(NC(=O)C(Cc1ccc2ccccc2c1)Cc1cccc2ccccc12)C(=O)NC(CC1CCCCC1)C(O)CC(=O)NCCN1CCOCC1
InChIInChI=1S/C49H62N6O5S/c1-50-49(61)52-23-10-9-20-43(48(59)54-44(32-35-12-3-2-4-13-35)45(56)34-46(57)51-24-25-55-26-28-60-29-27-55)53-47(58)41(31-36-21-22-37-14-5-6-16-39(37)30-36)33-40-18-11-17-38-15-7-8-19-42(38)40/h5-8,11,14-19,21-22,30,35,41,43-45,56H,2-4,12-13,20,23-29,31-34H2,1H3,(H,51,57)(H,53,58)(H,54,59)(H2,50,52,61)
InChIKeyLSTXQHFVSHYSMA-UHFFFAOYSA-N
XLogP5.02
TPSA144.06 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.14
LogP ≤ 55.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-6-(methylcarbamothioylamino)-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-6-(methylcarbamothioylamino)-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide?
The IUPAC name of N-[1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-6-(methylcarbamothioylamino)-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide (CID 23277794) is N-[1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-6-(methylcarbamothioylamino)-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide.
What is the SMILES notation for N-[1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-6-(methylcarbamothioylamino)-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide?
The canonical SMILES for N-[1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-6-(methylcarbamothioylamino)-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide is CNC(=S)NCC#CCC(NC(=O)C(Cc1ccc2ccccc2c1)Cc1cccc2ccccc12)C(=O)NC(CC1CCCCC1)C(O)CC(=O)NCCN1CCOCC1.
What is the InChIKey of N-[1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-6-(methylcarbamothioylamino)-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide?
The InChIKey is LSTXQHFVSHYSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H62N6O5S/c1-50-49(61)52-23-10-9-20-43(48(59)54-44(32-35-12-3-2-4-13-35)45(56)34-46(57)51-24-25-55-26-28-60-29-27-55)53-47(58)41(31-36-21-22-37-14-5-6-16-39(37)30-36)33-40-18-11-17-38-15-7-8-19-42(38)40/h5-8,11,14-19,21-22,30,35,41,43-45,56H,2-4,12-13,20,23-29,31-34H2,1H3,(H,51,57)(H,53,58)(H,54,59)(H2,50,52,61).
What are the key properties of N-[1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-6-(methylcarbamothioylamino)-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide?
N-[1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-6-(methylcarbamothioylamino)-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide has a molecular weight of 847.14 g/mol, XLogP of 5.02, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-6-(methylcarbamothioylamino)-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide is sourced from PubChem (CID 23277794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).