(2R)-2-[[2-[[(2R)-2-[[2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid

C29H35N11O9S — CID 71718250

IUPAC(2R)-2-[[2-[[(2R)-2-[[2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid
SMILESCc1nc(NC(=O)c2ccccc2)sc1-c1cc(C(=O)NCC(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)O)n[nH]1
InChIInChI=1S/C29H35N11O9S/c1-14-23(50-29(35-14)38-24(45)15-6-3-2-4-7-15)17-10-18(40-39-17)26(47)34-12-20(41)36-16(8-5-9-32-28(30)31)25(46)33-13-21(42)37-19(27(48)49)11-22(43)44/h2-4,6-7,10,16,19H,5,8-9,11-13H2,1H3,(H,33,46)(H,34,47)(H,36,41)(H,37,42)(H,39,40)(H,43,44)(H,48,49)(H4,30,31,32)(H,35,38,45)/t16-,19-/m1/s1
InChIKeyXJOKWEQIZRAUNX-VQIMIIECSA-N
MW713.73 g/mol
LogP-1.48
Rot. Bonds18

About (2R)-2-[[2-[[(2R)-2-[[2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid

(2R)-2-[[2-[[(2R)-2-[[2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid (PubChem CID 71718250) has the molecular formula C29H35N11O9S and a molecular weight of 713.73 g/mol. Its IUPAC name is (2R)-2-[[2-[[(2R)-2-[[2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[[(2R)-2-[[2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid
PubChem CID71718250
Molecular FormulaC29H35N11O9S
Molecular Weight713.73 g/mol
Exact Mass713.23
IUPAC Name(2R)-2-[[2-[[(2R)-2-[[2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid
SMILESCc1nc(NC(=O)c2ccccc2)sc1-c1cc(C(=O)NCC(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)O)n[nH]1
InChIInChI=1S/C29H35N11O9S/c1-14-23(50-29(35-14)38-24(45)15-6-3-2-4-7-15)17-10-18(40-39-17)26(47)34-12-20(41)36-16(8-5-9-32-28(30)31)25(46)33-13-21(42)37-19(27(48)49)11-22(43)44/h2-4,6-7,10,16,19H,5,8-9,11-13H2,1H3,(H,33,46)(H,34,47)(H,36,41)(H,37,42)(H,39,40)(H,43,44)(H,48,49)(H4,30,31,32)(H,35,38,45)/t16-,19-/m1/s1
InChIKeyXJOKWEQIZRAUNX-VQIMIIECSA-N
XLogP-1.48
TPSA326.07 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500713.73
LogP ≤ 5-1.48
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

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 (2R)-2-[[2-[[(2R)-2-[[2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid with MolForge

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Related Compounds

N-benzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1-prop-2-enylpyrazole-3-carboxamide
CID 46221179
N-[4-(acetamidomethyl)-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide
CID 56649048
(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 71533476
(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 71720697
2-[[(2R)-2-[[2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
CID 71716414
(2R)-2-[[2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 71718857
2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]acetic acid
CID 71719460
(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 71720059
(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoic acid
CID 71720060
(2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 71720695
5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-benzyl-N-(2-hydroxyethyl)pyrazole-3-carboxamide
CID 53382956
[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 132301782

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[[(2R)-2-[[2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid?
The IUPAC name of (2R)-2-[[2-[[(2R)-2-[[2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid (CID 71718250) is (2R)-2-[[2-[[(2R)-2-[[2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid.
What is the SMILES notation for (2R)-2-[[2-[[(2R)-2-[[2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid?
The canonical SMILES for (2R)-2-[[2-[[(2R)-2-[[2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid is Cc1nc(NC(=O)c2ccccc2)sc1-c1cc(C(=O)NCC(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)O)n[nH]1.
What is the InChIKey of (2R)-2-[[2-[[(2R)-2-[[2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid?
The InChIKey is XJOKWEQIZRAUNX-VQIMIIECSA-N. The full InChI is InChI=1S/C29H35N11O9S/c1-14-23(50-29(35-14)38-24(45)15-6-3-2-4-7-15)17-10-18(40-39-17)26(47)34-12-20(41)36-16(8-5-9-32-28(30)31)25(46)33-13-21(42)37-19(27(48)49)11-22(43)44/h2-4,6-7,10,16,19H,5,8-9,11-13H2,1H3,(H,33,46)(H,34,47)(H,36,41)(H,37,42)(H,39,40)(H,43,44)(H,48,49)(H4,30,31,32)(H,35,38,45)/t16-,19-/m1/s1.
What are the key properties of (2R)-2-[[2-[[(2R)-2-[[2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid?
(2R)-2-[[2-[[(2R)-2-[[2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid has a molecular weight of 713.73 g/mol, XLogP of -1.48, 18 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[[(2R)-2-[[2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid is sourced from PubChem (CID 71718250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).