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

C23H27N9O5S — CID 71718857

IUPAC(2R)-2-[[2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCc1nc(NC(=O)c2ccccc2)sc1-c1cc(C(=O)NCC(=O)N[C@H](CCCN=C(N)N)C(=O)O)n[nH]1
InChIInChI=1S/C23H27N9O5S/c1-12-18(38-23(28-12)30-19(34)13-6-3-2-4-7-13)15-10-16(32-31-15)20(35)27-11-17(33)29-14(21(36)37)8-5-9-26-22(24)25/h2-4,6-7,10,14H,5,8-9,11H2,1H3,(H,27,35)(H,29,33)(H,31,32)(H,36,37)(H4,24,25,26)(H,28,30,34)/t14-/m1/s1
InChIKeyALUJLOKYQCMEFZ-CQSZACIVSA-N
MW541.59 g/mol
LogP0.45
Rot. Bonds12

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

(2R)-2-[[2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 71718857) has the molecular formula C23H27N9O5S and a molecular weight of 541.59 g/mol. Its IUPAC name is (2R)-2-[[2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID71718857
Molecular FormulaC23H27N9O5S
Molecular Weight541.59 g/mol
Exact Mass541.19
IUPAC Name(2R)-2-[[2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCc1nc(NC(=O)c2ccccc2)sc1-c1cc(C(=O)NCC(=O)N[C@H](CCCN=C(N)N)C(=O)O)n[nH]1
InChIInChI=1S/C23H27N9O5S/c1-12-18(38-23(28-12)30-19(34)13-6-3-2-4-7-13)15-10-16(32-31-15)20(35)27-11-17(33)29-14(21(36)37)8-5-9-26-22(24)25/h2-4,6-7,10,14H,5,8-9,11H2,1H3,(H,27,35)(H,29,33)(H,31,32)(H,36,37)(H4,24,25,26)(H,28,30,34)/t14-/m1/s1
InChIKeyALUJLOKYQCMEFZ-CQSZACIVSA-N
XLogP0.45
TPSA230.57 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.59
LogP ≤ 50.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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 (2R)-2-[[2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (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) is (2R)-2-[[2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2R)-2-[[2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2R)-2-[[2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid is Cc1nc(NC(=O)c2ccccc2)sc1-c1cc(C(=O)NCC(=O)N[C@H](CCCN=C(N)N)C(=O)O)n[nH]1.
What is the InChIKey of (2R)-2-[[2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is ALUJLOKYQCMEFZ-CQSZACIVSA-N. The full InChI is InChI=1S/C23H27N9O5S/c1-12-18(38-23(28-12)30-19(34)13-6-3-2-4-7-13)15-10-16(32-31-15)20(35)27-11-17(33)29-14(21(36)37)8-5-9-26-22(24)25/h2-4,6-7,10,14H,5,8-9,11H2,1H3,(H,27,35)(H,29,33)(H,31,32)(H,36,37)(H4,24,25,26)(H,28,30,34)/t14-/m1/s1.
What are the key properties of (2R)-2-[[2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
(2R)-2-[[2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 541.59 g/mol, XLogP of 0.45, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 71718857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).