(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

C33H40N12O12S — CID 71720059

About (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

(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 (PubChem CID 71720059) has the molecular formula C33H40N12O12S and a molecular weight of 828.82 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 71720059
• Molecular Formula: C33H40N12O12S
• Molecular Weight: 828.82 g/mol
• Exact Mass: 828.26
• IUPAC Name: (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
• SMILES: 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)N[C@H](CC(=O)O)C(=O)O)n[nH]1
• InChI: InChI=1S/C33H40N12O12S/c1-15-26(58-33(39-15)43-27(52)16-6-3-2-4-7-16)18-10-20(45-44-18)29(54)38-13-22(46)40-17(8-5-9-36-32(34)35)28(53)37-14-23(47)41-19(11-24(48)49)30(55)42-21(31(56)57)12-25(50)51/h2-4,6-7,10,17,19,21H,5,8-9,11-14H2,1H3,(H,37,53)(H,38,54)(H,40,46)(H,41,47)(H,42,55)(H,44,45)(H,48,49)(H,50,51)(H,56,57)(H4,34,35,36)(H,39,43,52)/t17-,19-,21-/m1/s1
• InChIKey: KSRXZRKTRTXCIF-YFVAEKQCSA-N
• XLogP: -2.52
• TPSA: 392.47 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.82
LogP ≤ 5	-2.52
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 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)N[C@H](CC(=O)O)C(=O)O)n[nH]1.

What is the InChIKey of (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?

The InChIKey is KSRXZRKTRTXCIF-YFVAEKQCSA-N. The full InChI is InChI=1S/C33H40N12O12S/c1-15-26(58-33(39-15)43-27(52)16-6-3-2-4-7-16)18-10-20(45-44-18)29(54)38-13-22(46)40-17(8-5-9-36-32(34)35)28(53)37-14-23(47)41-19(11-24(48)49)30(55)42-21(31(56)57)12-25(50)51/h2-4,6-7,10,17,19,21H,5,8-9,11-14H2,1H3,(H,37,53)(H,38,54)(H,40,46)(H,41,47)(H,42,55)(H,44,45)(H,48,49)(H,50,51)(H,56,57)(H4,34,35,36)(H,39,43,52)/t17-,19-,21-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 828.82 g/mol, XLogP of -2.52, 22 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 71720059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).