(4S)-5-[[(2S)-1-[(2-cyano-1,3-benzothiazol-6-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[3-[(2-methoxyacetyl)amino]propanoylamino]-5-oxopentanoic acid

C25H33N9O7S — CID 172595481

IUPAC(4S)-5-[[(2S)-1-[(2-cyano-1,3-benzothiazol-6-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[3-[(2-methoxyacetyl)amino]propanoylamino]-5-oxopentanoic acid
SMILESCOCC(=O)NCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccc2nc(C#N)sc2c1
InChIInChI=1S/C25H33N9O7S/c1-41-13-20(36)29-10-8-19(35)32-17(6-7-22(37)38)24(40)34-16(3-2-9-30-25(27)28)23(39)31-14-4-5-15-18(11-14)42-21(12-26)33-15/h4-5,11,16-17H,2-3,6-10,13H2,1H3,(H,29,36)(H,31,39)(H,32,35)(H,34,40)(H,37,38)(H4,27,28,30)/t16-,17-/m0/s1
InChIKeyWMOQHSVPBMXPOV-IRXDYDNUSA-N
MW603.66 g/mol
LogP-0.85
Rot. Bonds17

About (4S)-5-[[(2S)-1-[(2-cyano-1,3-benzothiazol-6-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[3-[(2-methoxyacetyl)amino]propanoylamino]-5-oxopentanoic acid

(4S)-5-[[(2S)-1-[(2-cyano-1,3-benzothiazol-6-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[3-[(2-methoxyacetyl)amino]propanoylamino]-5-oxopentanoic acid (PubChem CID 172595481) has the molecular formula C25H33N9O7S and a molecular weight of 603.66 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[(2-cyano-1,3-benzothiazol-6-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[3-[(2-methoxyacetyl)amino]propanoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-[[(2S)-1-[(2-cyano-1,3-benzothiazol-6-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[3-[(2-methoxyacetyl)amino]propanoylamino]-5-oxopentanoic acid
PubChem CID172595481
Molecular FormulaC25H33N9O7S
Molecular Weight603.66 g/mol
Exact Mass603.22
IUPAC Name(4S)-5-[[(2S)-1-[(2-cyano-1,3-benzothiazol-6-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[3-[(2-methoxyacetyl)amino]propanoylamino]-5-oxopentanoic acid
SMILESCOCC(=O)NCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccc2nc(C#N)sc2c1
InChIInChI=1S/C25H33N9O7S/c1-41-13-20(36)29-10-8-19(35)32-17(6-7-22(37)38)24(40)34-16(3-2-9-30-25(27)28)23(39)31-14-4-5-15-18(11-14)42-21(12-26)33-15/h4-5,11,16-17H,2-3,6-10,13H2,1H3,(H,29,36)(H,31,39)(H,32,35)(H,34,40)(H,37,38)(H4,27,28,30)/t16-,17-/m0/s1
InChIKeyWMOQHSVPBMXPOV-IRXDYDNUSA-N
XLogP-0.85
TPSA264.01 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.66
LogP ≤ 5-0.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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 (4S)-5-[[(2S)-1-[(2-cyano-1,3-benzothiazol-6-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[3-[(2-methoxyacetyl)amino]propanoylamino]-5-oxopentanoic acid with MolForge

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Related Compounds

(2S)-N-[2-[(2-cyano-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]-1-[3-[(2-methoxyacetyl)amino]propanoyl]pyrrolidine-2-carboxamide
CID 172595500
3-[[5-[[2-[[5-[[2-[[5-[[2-[(5-acetamido-2-methoxybenzoyl)amino]-5-(aminomethylamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]propanoic acid
CID 123411212
(4S)-4-amino-5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 14853363
4-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
CID 22705326
N-(2-cyano-1,3-benzothiazol-6-yl)acetamide
CID 45077726
tert-butyl 5-[[1-[[1-[(2-cyano-1,3-benzothiazol-6-yl)amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate
CID 123187479
2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
CID 18485166
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
CID 18487544
2-[[1-carboxy-4-[[3-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 176729068
2-(butanoylamino)-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pentanamide
CID 166987114
4-[(2-aminoacetyl)amino]-5-[[1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18486761
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid
CID 88573015

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1-[(2-cyano-1,3-benzothiazol-6-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[3-[(2-methoxyacetyl)amino]propanoylamino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-[[(2S)-1-[(2-cyano-1,3-benzothiazol-6-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[3-[(2-methoxyacetyl)amino]propanoylamino]-5-oxopentanoic acid (CID 172595481) is (4S)-5-[[(2S)-1-[(2-cyano-1,3-benzothiazol-6-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[3-[(2-methoxyacetyl)amino]propanoylamino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-[[(2S)-1-[(2-cyano-1,3-benzothiazol-6-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[3-[(2-methoxyacetyl)amino]propanoylamino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-[[(2S)-1-[(2-cyano-1,3-benzothiazol-6-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[3-[(2-methoxyacetyl)amino]propanoylamino]-5-oxopentanoic acid is COCC(=O)NCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccc2nc(C#N)sc2c1.
What is the InChIKey of (4S)-5-[[(2S)-1-[(2-cyano-1,3-benzothiazol-6-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[3-[(2-methoxyacetyl)amino]propanoylamino]-5-oxopentanoic acid?
The InChIKey is WMOQHSVPBMXPOV-IRXDYDNUSA-N. The full InChI is InChI=1S/C25H33N9O7S/c1-41-13-20(36)29-10-8-19(35)32-17(6-7-22(37)38)24(40)34-16(3-2-9-30-25(27)28)23(39)31-14-4-5-15-18(11-14)42-21(12-26)33-15/h4-5,11,16-17H,2-3,6-10,13H2,1H3,(H,29,36)(H,31,39)(H,32,35)(H,34,40)(H,37,38)(H4,27,28,30)/t16-,17-/m0/s1.
What are the key properties of (4S)-5-[[(2S)-1-[(2-cyano-1,3-benzothiazol-6-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[3-[(2-methoxyacetyl)amino]propanoylamino]-5-oxopentanoic acid?
(4S)-5-[[(2S)-1-[(2-cyano-1,3-benzothiazol-6-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[3-[(2-methoxyacetyl)amino]propanoylamino]-5-oxopentanoic acid has a molecular weight of 603.66 g/mol, XLogP of -0.85, 17 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[(2S)-1-[(2-cyano-1,3-benzothiazol-6-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[3-[(2-methoxyacetyl)amino]propanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 172595481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).