potassium;ethyl 1-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperidine-4-carboxylate;ethyl 1-[(2S)-5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperidine-4-carboxylate;hydride;methane

C62H87KN10O13S3 — CID 169429216

IUPACpotassium;ethyl 1-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperidine-4-carboxylate;ethyl 1-[(2S)-5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperidine-4-carboxylate;hydride;methane
SMILESC.CCOC(=O)C1CCN(C(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)NS(=O)(=O)c2ccc3ccccc3c2)CC1.CCOC(=O)C1CCN(C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c2ccc3ccccc3c2)CC1.[H-].[K+]
InChIInChI=1S/C37H49N5O8S2.C24H33N5O5S.CH4.K.H/c1-7-49-35(44)27-16-19-42(20-17-27)34(43)31(40-51(45,46)29-15-14-26-11-8-9-12-28(26)21-29)13-10-18-39-36(38)41-52(47,48)33-24(3)23(2)32-30(25(33)4)22-37(5,6)50-32;1-2-34-23(31)18-11-14-29(15-12-18)22(30)21(8-5-13-27-24(25)26)28-35(32,33)20-10-9-17-6-3-4-7-19(17)16-20;;;/h8-9,11-12,14-15,21,27,31,40H,7,10,13,16-20,22H2,1-6H3,(H3,38,39,41);3-4,6-7,9-10,16,18,21,28H,2,5,8,11-15H2,1H3,(H4,25,26,27);1H4;;/q;;;+1;-1/t31-;21-;;;/m00.../s1
InChIKeyULWWCUXOGCWBGR-HJTMVVQDSA-N
MW1315.73 g/mol
LogP3.10
Rot. Bonds22

About potassium;ethyl 1-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperidine-4-carboxylate;ethyl 1-[(2S)-5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperidine-4-carboxylate;hydride;methane

potassium;ethyl 1-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperidine-4-carboxylate;ethyl 1-[(2S)-5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperidine-4-carboxylate;hydride;methane (PubChem CID 169429216) has the molecular formula C62H87KN10O13S3 and a molecular weight of 1315.73 g/mol. Its IUPAC name is potassium;ethyl 1-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperidine-4-carboxylate;ethyl 1-[(2S)-5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperidine-4-carboxylate;hydride;methane.

Molecular Properties

Compound Namepotassium;ethyl 1-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperidine-4-carboxylate;ethyl 1-[(2S)-5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperidine-4-carboxylate;hydride;methane
PubChem CID169429216
Molecular FormulaC62H87KN10O13S3
Molecular Weight1315.73 g/mol
Exact Mass1314.53
IUPAC Namepotassium;ethyl 1-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperidine-4-carboxylate;ethyl 1-[(2S)-5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperidine-4-carboxylate;hydride;methane
SMILESC.CCOC(=O)C1CCN(C(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)NS(=O)(=O)c2ccc3ccccc3c2)CC1.CCOC(=O)C1CCN(C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c2ccc3ccccc3c2)CC1.[H-].[K+]
InChIInChI=1S/C37H49N5O8S2.C24H33N5O5S.CH4.K.H/c1-7-49-35(44)27-16-19-42(20-17-27)34(43)31(40-51(45,46)29-15-14-26-11-8-9-12-28(26)21-29)13-10-18-39-36(38)41-52(47,48)33-24(3)23(2)32-30(25(33)4)22-37(5,6)50-32;1-2-34-23(31)18-11-14-29(15-12-18)22(30)21(8-5-13-27-24(25)26)28-35(32,33)20-10-9-17-6-3-4-7-19(17)16-20;;;/h8-9,11-12,14-15,21,27,31,40H,7,10,13,16-20,22H2,1-6H3,(H3,38,39,41);3-4,6-7,9-10,16,18,21,28H,2,5,8,11-15H2,1H3,(H4,25,26,27);1H4;;/q;;;+1;-1/t31-;21-;;;/m00.../s1
InChIKeyULWWCUXOGCWBGR-HJTMVVQDSA-N
XLogP3.10
TPSA343.74 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001315.73
LogP ≤ 53.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze potassium;ethyl 1-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperidine-4-carboxylate;ethyl 1-[(2S)-5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperidine-4-carboxylate;hydride;methane with MolForge

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Related Compounds

ethyl 1-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-4-carboxylate
CID 58480368
1-[5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-4-carboxylic acid
CID 67451745
4-[5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperazine-1-carboxylic acid
CID 66994465
(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(methylamino)pentanoic acid
CID 59105869
4-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperazine-1-carboxylic acid
CID 142766143
(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)(213C)pentanoic acid
CID 44556888
5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid
CID 91260905
2-[(4S)-5-oxo-5-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]-4-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]pentyl]guanidine
CID 175954967
5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;cyclohexanamine
CID 53396252
(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;N-cyclohexylcyclohexanamine
CID 121233599
methyl (2S)-2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoate;hydrochloride
CID 56587810
ethyl 1-[(2S)-2-(naphthalen-2-ylsulfonylamino)-4-oxo-4-phenylmethoxybutanoyl]piperidine-4-carboxylate
CID 10460272

Frequently Asked Questions

What is the IUPAC name of potassium;ethyl 1-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperidine-4-carboxylate;ethyl 1-[(2S)-5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperidine-4-carboxylate;hydride;methane?
The IUPAC name of potassium;ethyl 1-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperidine-4-carboxylate;ethyl 1-[(2S)-5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperidine-4-carboxylate;hydride;methane (CID 169429216) is potassium;ethyl 1-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperidine-4-carboxylate;ethyl 1-[(2S)-5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperidine-4-carboxylate;hydride;methane.
What is the SMILES notation for potassium;ethyl 1-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperidine-4-carboxylate;ethyl 1-[(2S)-5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperidine-4-carboxylate;hydride;methane?
The canonical SMILES for potassium;ethyl 1-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperidine-4-carboxylate;ethyl 1-[(2S)-5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperidine-4-carboxylate;hydride;methane is C.CCOC(=O)C1CCN(C(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)NS(=O)(=O)c2ccc3ccccc3c2)CC1.CCOC(=O)C1CCN(C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c2ccc3ccccc3c2)CC1.[H-].[K+].
What is the InChIKey of potassium;ethyl 1-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperidine-4-carboxylate;ethyl 1-[(2S)-5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperidine-4-carboxylate;hydride;methane?
The InChIKey is ULWWCUXOGCWBGR-HJTMVVQDSA-N. The full InChI is InChI=1S/C37H49N5O8S2.C24H33N5O5S.CH4.K.H/c1-7-49-35(44)27-16-19-42(20-17-27)34(43)31(40-51(45,46)29-15-14-26-11-8-9-12-28(26)21-29)13-10-18-39-36(38)41-52(47,48)33-24(3)23(2)32-30(25(33)4)22-37(5,6)50-32;1-2-34-23(31)18-11-14-29(15-12-18)22(30)21(8-5-13-27-24(25)26)28-35(32,33)20-10-9-17-6-3-4-7-19(17)16-20;;;/h8-9,11-12,14-15,21,27,31,40H,7,10,13,16-20,22H2,1-6H3,(H3,38,39,41);3-4,6-7,9-10,16,18,21,28H,2,5,8,11-15H2,1H3,(H4,25,26,27);1H4;;/q;;;+1;-1/t31-;21-;;;/m00.../s1.
What are the key properties of potassium;ethyl 1-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperidine-4-carboxylate;ethyl 1-[(2S)-5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperidine-4-carboxylate;hydride;methane?
potassium;ethyl 1-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperidine-4-carboxylate;ethyl 1-[(2S)-5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperidine-4-carboxylate;hydride;methane has a molecular weight of 1315.73 g/mol, XLogP of 3.10, 22 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;ethyl 1-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperidine-4-carboxylate;ethyl 1-[(2S)-5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperidine-4-carboxylate;hydride;methane is sourced from PubChem (CID 169429216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).