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

C42H62N8O7S — CID 14861465

IUPACmethyl 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
SMILESCS/C(=N\CCCC[C@H](NC(=O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCN1CCOCC1)NC#N
InChIInChI=1S/C42H62N8O7S/c1-30(2)25-36(37(51)28-38(52)44-15-16-49-17-21-56-22-18-49)48-41(55)35(13-6-7-14-45-42(58-3)46-29-43)47-40(54)33(27-39(53)50-19-23-57-24-20-50)26-32-11-8-10-31-9-4-5-12-34(31)32/h4-5,8-12,30,33,35-37,51H,6-7,13-28H2,1-3H3,(H,44,52)(H,45,46)(H,47,54)(H,48,55)/t33?,35-,36-,37-/m0/s1
InChIKeyLVPVJYJJTPQOSH-GAXZXCJVSA-N
MW823.07 g/mol
LogP2.42
Rot. Bonds21

About 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

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 (PubChem CID 14861465) has the molecular formula C42H62N8O7S and a molecular weight of 823.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID14861465
Molecular FormulaC42H62N8O7S
Molecular Weight823.07 g/mol
Exact Mass822.45
IUPAC Namemethyl 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
SMILESCS/C(=N\CCCC[C@H](NC(=O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCN1CCOCC1)NC#N
InChIInChI=1S/C42H62N8O7S/c1-30(2)25-36(37(51)28-38(52)44-15-16-49-17-21-56-22-18-49)48-41(55)35(13-6-7-14-45-42(58-3)46-29-43)47-40(54)33(27-39(53)50-19-23-57-24-20-50)26-32-11-8-10-31-9-4-5-12-34(31)32/h4-5,8-12,30,33,35-37,51H,6-7,13-28H2,1-3H3,(H,44,52)(H,45,46)(H,47,54)(H,48,55)/t33?,35-,36-,37-/m0/s1
InChIKeyLVPVJYJJTPQOSH-GAXZXCJVSA-N
XLogP2.42
TPSA197.72 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.07
LogP ≤ 52.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(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
(2S)-3-[[6-amino-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]hexanoyl]amino]-2-hydroxy-5-methylhexanoic acid
CID 70052295
(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
(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
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
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
(3S,4S)-4-[[(2S)-6-amino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-6-methylheptanamide;hydrochloride
CID 70460039
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
4-[[7-[[amino(nitramido)methylidene]amino]-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]heptanoyl]amino]-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide
CID 23277770
(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
benzyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-2,3-dihydroxy-6-methyl-1-morpholin-4-ylheptan-4-yl]amino]-1-oxohexan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 10417239

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS/C(=N\CCCC[C@H](NC(=O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCN1CCOCC1)NC#N.
What is the InChIKey of 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?
The InChIKey is LVPVJYJJTPQOSH-GAXZXCJVSA-N. The full InChI is InChI=1S/C42H62N8O7S/c1-30(2)25-36(37(51)28-38(52)44-15-16-49-17-21-56-22-18-49)48-41(55)35(13-6-7-14-45-42(58-3)46-29-43)47-40(54)33(27-39(53)50-19-23-57-24-20-50)26-32-11-8-10-31-9-4-5-12-34(31)32/h4-5,8-12,30,33,35-37,51H,6-7,13-28H2,1-3H3,(H,44,52)(H,45,46)(H,47,54)(H,48,55)/t33?,35-,36-,37-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 823.07 g/mol, XLogP of 2.42, 21 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 14861465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).