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

C25H30N10O6S — CID 71716414

IUPAC2-[[(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
SMILESCc1nc(NC(=O)c2ccccc2)sc1-c1cc(C(=O)NCC(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)O)n[nH]1
InChIInChI=1S/C25H30N10O6S/c1-13-20(42-25(31-13)33-21(39)14-6-3-2-4-7-14)16-10-17(35-34-16)23(41)29-11-18(36)32-15(8-5-9-28-24(26)27)22(40)30-12-19(37)38/h2-4,6-7,10,15H,5,8-9,11-12H2,1H3,(H,29,41)(H,30,40)(H,32,36)(H,34,35)(H,37,38)(H4,26,27,28)(H,31,33,39)/t15-/m1/s1
InChIKeyZBAPDGMUDKGDDE-OAHLLOKOSA-N
MW598.65 g/mol
LogP-0.44
Rot. Bonds14

About 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

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 (PubChem CID 71716414) has the molecular formula C25H30N10O6S and a molecular weight of 598.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID71716414
Molecular FormulaC25H30N10O6S
Molecular Weight598.65 g/mol
Exact Mass598.21
IUPAC Name2-[[(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
SMILESCc1nc(NC(=O)c2ccccc2)sc1-c1cc(C(=O)NCC(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)O)n[nH]1
InChIInChI=1S/C25H30N10O6S/c1-13-20(42-25(31-13)33-21(39)14-6-3-2-4-7-14)16-10-17(35-34-16)23(41)29-11-18(36)32-15(8-5-9-28-24(26)27)22(40)30-12-19(37)38/h2-4,6-7,10,15H,5,8-9,11-12H2,1H3,(H,29,41)(H,30,40)(H,32,36)(H,34,35)(H,37,38)(H4,26,27,28)(H,31,33,39)/t15-/m1/s1
InChIKeyZBAPDGMUDKGDDE-OAHLLOKOSA-N
XLogP-0.44
TPSA259.67 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.65
LogP ≤ 5-0.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(NC(=O)c2ccccc2)sc1-c1cc(C(=O)NCC(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)O)n[nH]1.
What is the InChIKey of 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?
The InChIKey is ZBAPDGMUDKGDDE-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H30N10O6S/c1-13-20(42-25(31-13)33-21(39)14-6-3-2-4-7-14)16-10-17(35-34-16)23(41)29-11-18(36)32-15(8-5-9-28-24(26)27)22(40)30-12-19(37)38/h2-4,6-7,10,15H,5,8-9,11-12H2,1H3,(H,29,41)(H,30,40)(H,32,36)(H,34,35)(H,37,38)(H4,26,27,28)(H,31,33,39)/t15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 598.65 g/mol, XLogP of -0.44, 14 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71716414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).