(2S,4R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide

C41H54N12O8S2 — CID 157192019

IUPAC(2S,4R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESC/N=C(\N)NCCC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(C)=O)C(=O)c1nc2ccccc2s1.CC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C21H28N6O4S.C20H26N6O4S/c1-12(28)27-11-13(29)10-16(27)19(31)25-15(7-5-9-24-21(22)23-2)18(30)20-26-14-6-3-4-8-17(14)32-20;1-11(27)26-10-12(28)9-15(26)18(30)24-14(6-4-8-23-20(21)22)17(29)19-25-13-5-2-3-7-16(13)31-19/h3-4,6,8,13,15-16,29H,5,7,9-11H2,1-2H3,(H,25,31)(H3,22,23,24);2-3,5,7,12,14-15,28H,4,6,8-10H2,1H3,(H,24,30)(H4,21,22,23)/t13-,15+,16+;12-,14+,15+/m11/s1
InChIKeyAPUQITSBPQZSEW-GRXCISEFSA-N
MW907.09 g/mol
LogP0.26
Rot. Bonds16

About (2S,4R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 157192019) has the molecular formula C41H54N12O8S2 and a molecular weight of 907.09 g/mol. Its IUPAC name is (2S,4R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID157192019
Molecular FormulaC41H54N12O8S2
Molecular Weight907.09 g/mol
Exact Mass906.36
IUPAC Name(2S,4R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESC/N=C(\N)NCCC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(C)=O)C(=O)c1nc2ccccc2s1.CC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C21H28N6O4S.C20H26N6O4S/c1-12(28)27-11-13(29)10-16(27)19(31)25-15(7-5-9-24-21(22)23-2)18(30)20-26-14-6-3-4-8-17(14)32-20;1-11(27)26-10-12(28)9-15(26)18(30)24-14(6-4-8-23-20(21)22)17(29)19-25-13-5-2-3-7-16(13)31-19/h3-4,6,8,13,15-16,29H,5,7,9-11H2,1-2H3,(H,25,31)(H3,22,23,24);2-3,5,7,12,14-15,28H,4,6,8-10H2,1H3,(H,24,30)(H4,21,22,23)/t13-,15+,16+;12-,14+,15+/m11/s1
InChIKeyAPUQITSBPQZSEW-GRXCISEFSA-N
XLogP0.26
TPSA314.01 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.09
LogP ≤ 50.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

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 (2S,4R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide with MolForge

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Related Compounds

(3S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-benzyl-5-oxo-2,3,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3-carboxamide
CID 139797347
1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]-2-methylguanidine;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]benzamide;benzoyl chloride
CID 161314224
1-acetyl-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 22888583
2-acetamido-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentane-1-carboxamide
CID 57260545
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-3-cyclohexyl-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide
CID 23646582
N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]piperidine-3-carboxamide
CID 22888620
N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide
CID 20707867
actinium;N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-azanidacyclobutane-2-carboxamide
CID 22888603
2-acetamido-N-[2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]acetamide
CID 166895104
(2S)-2-[[(2S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 69042765
N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 22888635
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[1-(methylamino)cyclohexanecarbonyl]pyrrolidine-2-carboxamide
CID 11272496

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (CID 157192019) is (2S,4R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide is C/N=C(\N)NCCC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(C)=O)C(=O)c1nc2ccccc2s1.CC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.
What is the InChIKey of (2S,4R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is APUQITSBPQZSEW-GRXCISEFSA-N. The full InChI is InChI=1S/C21H28N6O4S.C20H26N6O4S/c1-12(28)27-11-13(29)10-16(27)19(31)25-15(7-5-9-24-21(22)23-2)18(30)20-26-14-6-3-4-8-17(14)32-20;1-11(27)26-10-12(28)9-15(26)18(30)24-14(6-4-8-23-20(21)22)17(29)19-25-13-5-2-3-7-16(13)31-19/h3-4,6,8,13,15-16,29H,5,7,9-11H2,1-2H3,(H,25,31)(H3,22,23,24);2-3,5,7,12,14-15,28H,4,6,8-10H2,1H3,(H,24,30)(H4,21,22,23)/t13-,15+,16+;12-,14+,15+/m11/s1.
What are the key properties of (2S,4R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 907.09 g/mol, XLogP of 0.26, 16 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 157192019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).