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

C49H62N6O5S — CID 14861514

IUPAC(2S)-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide
SMILESCNC(=S)NCC#CC[C@H](NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCN1CCOCC1
InChIInChI=1S/C49H62N6O5S/c1-50-49(61)52-24-10-9-23-43(48(59)54-44(31-35-13-3-2-4-14-35)45(56)34-46(57)51-25-26-55-27-29-60-30-28-55)53-47(58)40(32-38-19-11-17-36-15-5-7-21-41(36)38)33-39-20-12-18-37-16-6-8-22-42(37)39/h5-8,11-12,15-22,35,40,43-45,56H,2-4,13-14,23-34H2,1H3,(H,51,57)(H,53,58)(H,54,59)(H2,50,52,61)/t43-,44-,45-/m0/s1
InChIKeyRRYOLDMTBIXYHM-OFEBPFRVSA-N
MW847.14 g/mol
LogP5.02
Rot. Bonds18

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

(2S)-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide (PubChem CID 14861514) has the molecular formula C49H62N6O5S and a molecular weight of 847.14 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide
PubChem CID14861514
Molecular FormulaC49H62N6O5S
Molecular Weight847.14 g/mol
Exact Mass846.45
IUPAC Name(2S)-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide
SMILESCNC(=S)NCC#CC[C@H](NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCN1CCOCC1
InChIInChI=1S/C49H62N6O5S/c1-50-49(61)52-24-10-9-23-43(48(59)54-44(31-35-13-3-2-4-14-35)45(56)34-46(57)51-25-26-55-27-29-60-30-28-55)53-47(58)40(32-38-19-11-17-36-15-5-7-21-41(36)38)33-39-20-12-18-37-16-6-8-22-42(37)39/h5-8,11-12,15-22,35,40,43-45,56H,2-4,13-14,23-34H2,1H3,(H,51,57)(H,53,58)(H,54,59)(H2,50,52,61)/t43-,44-,45-/m0/s1
InChIKeyRRYOLDMTBIXYHM-OFEBPFRVSA-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 (2S)-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide with MolForge

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Related Compounds

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
(2S)-6-[[amino(nitramido)methylidene]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide
CID 14861517
(2R)-N'-cyclohexyl-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-2-(naphthalen-1-ylmethyl)butanediamide
CID 14540348
(3S,4S)-3-hydroxy-6-methyl-N-(2-morpholin-4-ylethyl)-4-[[(2S)-2-[[(2R)-4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]heptanamide
CID 14540342
methyl N-cyano-N'-[(5S)-6-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-morpholin-4-ylethylamino)-1-oxoheptan-4-yl]amino]-5-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]-6-oxohexyl]carbamimidothioate
CID 14861465
(3S,4S)-5-cyclohexyl-3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoyl]amino]-N-(2-morpholin-4-ylethyl)pentanamide
CID 14861486
N-[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methyl-4-[[6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]heptanamide
CID 14861450
[1-[(2S)-3-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-morpholin-4-ylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]sulfonyl-2-methoxypropan-2-yl] acetate
CID 70041786
[2-acetyloxy-3-[(2S)-3-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-morpholin-4-ylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]sulfonylpropyl] propanoate
CID 70041284
(2S)-2-[[(2S)-2-benzyl-3-[methyl(2-morpholin-4-ylethyl)sulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]pent-4-ynamide
CID 15279659
3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]pentanoyl]amino]heptanamide
CID 70459433
(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]pentanoyl]amino]heptanoic acid
CID 14073091

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide?
The IUPAC name of (2S)-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide (CID 14861514) is (2S)-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide.
What is the SMILES notation for (2S)-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide?
The canonical SMILES for (2S)-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide is CNC(=S)NCC#CC[C@H](NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCN1CCOCC1.
What is the InChIKey of (2S)-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide?
The InChIKey is RRYOLDMTBIXYHM-OFEBPFRVSA-N. The full InChI is InChI=1S/C49H62N6O5S/c1-50-49(61)52-24-10-9-23-43(48(59)54-44(31-35-13-3-2-4-14-35)45(56)34-46(57)51-25-26-55-27-29-60-30-28-55)53-47(58)40(32-38-19-11-17-36-15-5-7-21-41(36)38)33-39-20-12-18-37-16-6-8-22-42(37)39/h5-8,11-12,15-22,35,40,43-45,56H,2-4,13-14,23-34H2,1H3,(H,51,57)(H,53,58)(H,54,59)(H2,50,52,61)/t43-,44-,45-/m0/s1.
What are the key properties of (2S)-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide?
(2S)-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-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 (2S)-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide is sourced from PubChem (CID 14861514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).