(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

C37H45N13O15S — CID 71533476

IUPAC(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
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)N[C@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)O)n[nH]1
InChIInChI=1S/C37H45N13O15S/c1-16-29(66-37(43-16)48-30(59)17-6-3-2-4-7-17)19-10-22(50-49-19)32(61)42-14-24(51)44-18(8-5-9-40-36(38)39)31(60)41-15-25(52)45-20(11-26(53)54)33(62)46-21(12-27(55)56)34(63)47-23(35(64)65)13-28(57)58/h2-4,6-7,10,18,20-21,23H,5,8-9,11-15H2,1H3,(H,41,60)(H,42,61)(H,44,51)(H,45,52)(H,46,62)(H,47,63)(H,49,50)(H,53,54)(H,55,56)(H,57,58)(H,64,65)(H4,38,39,40)(H,43,48,59)/t18-,20-,21-,23-/m1/s1
InChIKeyNRNWXFVQQFEKGP-KTDPBYDISA-N
MW943.91 g/mol
LogP-3.56
Rot. Bonds26

About (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

(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 (PubChem CID 71533476) has the molecular formula C37H45N13O15S and a molecular weight of 943.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71533476
Molecular FormulaC37H45N13O15S
Molecular Weight943.91 g/mol
Exact Mass943.29
IUPAC Name(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
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)N[C@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)O)n[nH]1
InChIInChI=1S/C37H45N13O15S/c1-16-29(66-37(43-16)48-30(59)17-6-3-2-4-7-17)19-10-22(50-49-19)32(61)42-14-24(51)44-18(8-5-9-40-36(38)39)31(60)41-15-25(52)45-20(11-26(53)54)33(62)46-21(12-27(55)56)34(63)47-23(35(64)65)13-28(57)58/h2-4,6-7,10,18,20-21,23H,5,8-9,11-15H2,1H3,(H,41,60)(H,42,61)(H,44,51)(H,45,52)(H,46,62)(H,47,63)(H,49,50)(H,53,54)(H,55,56)(H,57,58)(H,64,65)(H4,38,39,40)(H,43,48,59)/t18-,20-,21-,23-/m1/s1
InChIKeyNRNWXFVQQFEKGP-KTDPBYDISA-N
XLogP-3.56
TPSA458.87 Ų
H-Bond Donors14
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.91
LogP ≤ 5-3.56
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1015

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-[[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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)N[C@H](CC(=O)O)C(=O)O)n[nH]1.
What is the InChIKey of (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?
The InChIKey is NRNWXFVQQFEKGP-KTDPBYDISA-N. The full InChI is InChI=1S/C37H45N13O15S/c1-16-29(66-37(43-16)48-30(59)17-6-3-2-4-7-17)19-10-22(50-49-19)32(61)42-14-24(51)44-18(8-5-9-40-36(38)39)31(60)41-15-25(52)45-20(11-26(53)54)33(62)46-21(12-27(55)56)34(63)47-23(35(64)65)13-28(57)58/h2-4,6-7,10,18,20-21,23H,5,8-9,11-15H2,1H3,(H,41,60)(H,42,61)(H,44,51)(H,45,52)(H,46,62)(H,47,63)(H,49,50)(H,53,54)(H,55,56)(H,57,58)(H,64,65)(H4,38,39,40)(H,43,48,59)/t18-,20-,21-,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 943.91 g/mol, XLogP of -3.56, 26 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71533476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).