(2S)-2-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]butanamide

C19H26N6O3S — CID 129140386

IUPAC(2S)-2-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]butanamide
SMILESCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C19H26N6O3S/c1-3-12(23-11(2)26)17(28)24-14(8-6-10-22-19(20)21)16(27)18-25-13-7-4-5-9-15(13)29-18/h4-5,7,9,12,14H,3,6,8,10H2,1-2H3,(H,23,26)(H,24,28)(H4,20,21,22)/t12-,14-/m0/s1
InChIKeyDGAPRHGFGLSVHT-JSGCOSHPSA-N
MW418.52 g/mol
LogP0.93
Rot. Bonds10

About (2S)-2-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]butanamide

(2S)-2-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]butanamide (PubChem CID 129140386) has the molecular formula C19H26N6O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]butanamide
PubChem CID129140386
Molecular FormulaC19H26N6O3S
Molecular Weight418.52 g/mol
Exact Mass418.18
IUPAC Name(2S)-2-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]butanamide
SMILESCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C19H26N6O3S/c1-3-12(23-11(2)26)17(28)24-14(8-6-10-22-19(20)21)16(27)18-25-13-7-4-5-9-15(13)29-18/h4-5,7,9,12,14H,3,6,8,10H2,1-2H3,(H,23,26)(H,24,28)(H4,20,21,22)/t12-,14-/m0/s1
InChIKeyDGAPRHGFGLSVHT-JSGCOSHPSA-N
XLogP0.93
TPSA152.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(2S)-2-[(2-acetamido-3-hydroxypropanoyl)amino]-6-amino-N-[1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide
CID 155450801
2-acetamido-N-[2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]acetamide
CID 166895104
N'-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]butanediamide
CID 22888637
actinium;[2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylazanide
CID 22888589
N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide
CID 155450238
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
CID 166903793
2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-phenylpropanamide
CID 155450091
benzyl N-[1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46882063
2-acetamido-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentane-1-carboxamide
CID 57260545
2-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine
CID 46937165
N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]piperidine-3-carboxamide
CID 22888620
actinium;N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-azanidacyclobutane-2-carboxamide
CID 22888603

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]butanamide?
The IUPAC name of (2S)-2-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]butanamide (CID 129140386) is (2S)-2-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]butanamide?
The canonical SMILES for (2S)-2-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]butanamide is CC[C@H](NC(C)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.
What is the InChIKey of (2S)-2-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]butanamide?
The InChIKey is DGAPRHGFGLSVHT-JSGCOSHPSA-N. The full InChI is InChI=1S/C19H26N6O3S/c1-3-12(23-11(2)26)17(28)24-14(8-6-10-22-19(20)21)16(27)18-25-13-7-4-5-9-15(13)29-18/h4-5,7,9,12,14H,3,6,8,10H2,1-2H3,(H,23,26)(H,24,28)(H4,20,21,22)/t12-,14-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]butanamide?
(2S)-2-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]butanamide has a molecular weight of 418.52 g/mol, XLogP of 0.93, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]butanamide is sourced from PubChem (CID 129140386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).