5-[[amino-[(1,2-dimethylindol-3-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid

C24H29N5O6S — CID 74941389

IUPAC5-[[amino-[(1,2-dimethylindol-3-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCc1c(S(=O)(=O)N/C(N)=N/CCCC(NC(=O)OCc2ccccc2)C(=O)O)c2ccccc2n1C
InChIInChI=1S/C24H29N5O6S/c1-16-21(18-11-6-7-13-20(18)29(16)2)36(33,34)28-23(25)26-14-8-12-19(22(30)31)27-24(32)35-15-17-9-4-3-5-10-17/h3-7,9-11,13,19H,8,12,14-15H2,1-2H3,(H,27,32)(H,30,31)(H3,25,26,28)
InChIKeyULCFIIMNFPRDLK-UHFFFAOYSA-N
MW515.59 g/mol
LogP2.24
Rot. Bonds10

About 5-[[amino-[(1,2-dimethylindol-3-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid

5-[[amino-[(1,2-dimethylindol-3-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 74941389) has the molecular formula C24H29N5O6S and a molecular weight of 515.59 g/mol. Its IUPAC name is 5-[[amino-[(1,2-dimethylindol-3-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name5-[[amino-[(1,2-dimethylindol-3-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID74941389
Molecular FormulaC24H29N5O6S
Molecular Weight515.59 g/mol
Exact Mass515.18
IUPAC Name5-[[amino-[(1,2-dimethylindol-3-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCc1c(S(=O)(=O)N/C(N)=N/CCCC(NC(=O)OCc2ccccc2)C(=O)O)c2ccccc2n1C
InChIInChI=1S/C24H29N5O6S/c1-16-21(18-11-6-7-13-20(18)29(16)2)36(33,34)28-23(25)26-14-8-12-19(22(30)31)27-24(32)35-15-17-9-4-3-5-10-17/h3-7,9-11,13,19H,8,12,14-15H2,1-2H3,(H,27,32)(H,30,31)(H3,25,26,28)
InChIKeyULCFIIMNFPRDLK-UHFFFAOYSA-N
XLogP2.24
TPSA165.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 2802357
(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;cyclohexanamine
CID 75409804
(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 131713880
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
5-[[5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 3774067
(2S)-5-(diaminomethylideneamino)-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoic acid
CID 7077354
5-ethylsulfonyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 103690229
5-[[amino(nitramido)methylidene]amino]-2-[[3-phenyl-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid
CID 155886270
tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 131721787
benzyl N-[(2S)-5-(diaminomethylideneamino)-1-(1-methylbenzimidazol-2-yl)-1-oxopentan-2-yl]carbamate
CID 46882014
benzyl N-[(2S)-5-[[amino-[(4-methoxyphenyl)sulfonylamino]methylidene]amino]-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate
CID 15513890

Frequently Asked Questions

What is the IUPAC name of 5-[[amino-[(1,2-dimethylindol-3-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of 5-[[amino-[(1,2-dimethylindol-3-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid (CID 74941389) is 5-[[amino-[(1,2-dimethylindol-3-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for 5-[[amino-[(1,2-dimethylindol-3-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for 5-[[amino-[(1,2-dimethylindol-3-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid is Cc1c(S(=O)(=O)N/C(N)=N/CCCC(NC(=O)OCc2ccccc2)C(=O)O)c2ccccc2n1C.
What is the InChIKey of 5-[[amino-[(1,2-dimethylindol-3-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is ULCFIIMNFPRDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O6S/c1-16-21(18-11-6-7-13-20(18)29(16)2)36(33,34)28-23(25)26-14-8-12-19(22(30)31)27-24(32)35-15-17-9-4-3-5-10-17/h3-7,9-11,13,19H,8,12,14-15H2,1-2H3,(H,27,32)(H,30,31)(H3,25,26,28).
What are the key properties of 5-[[amino-[(1,2-dimethylindol-3-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid?
5-[[amino-[(1,2-dimethylindol-3-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 515.59 g/mol, XLogP of 2.24, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[amino-[(1,2-dimethylindol-3-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 74941389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).