2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-6-carboxamide

C36H57N11O8S — CID 155449781

IUPAC2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-6-carboxamide
SMILESCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccc(C(=O)N[C@H](C(N)=O)C(C)C)cc2s1
InChIInChI=1S/C36H57N11O8S/c1-18(2)15-25(45-32(53)24(9-6-7-13-37)44-34(55)26(17-48)42-20(5)49)33(54)43-23(10-8-14-41-36(39)40)29(50)35-46-22-12-11-21(16-27(22)56-35)31(52)47-28(19(3)4)30(38)51/h11-12,16,18-19,23-26,28,48H,6-10,13-15,17,37H2,1-5H3,(H2,38,51)(H,42,49)(H,43,54)(H,44,55)(H,45,53)(H,47,52)(H4,39,40,41)/t23-,24-,25-,26-,28-/m0/s1
InChIKeyMDTKEYLCTKYBSK-MGAMHGSISA-N
MW803.99 g/mol
LogP-1.10
Rot. Bonds24

About 2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-6-carboxamide

2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-6-carboxamide (PubChem CID 155449781) has the molecular formula C36H57N11O8S and a molecular weight of 803.99 g/mol. Its IUPAC name is 2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-6-carboxamide
PubChem CID155449781
Molecular FormulaC36H57N11O8S
Molecular Weight803.99 g/mol
Exact Mass803.41
IUPAC Name2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-6-carboxamide
SMILESCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccc(C(=O)N[C@H](C(N)=O)C(C)C)cc2s1
InChIInChI=1S/C36H57N11O8S/c1-18(2)15-25(45-32(53)24(9-6-7-13-37)44-34(55)26(17-48)42-20(5)49)33(54)43-23(10-8-14-41-36(39)40)29(50)35-46-22-12-11-21(16-27(22)56-35)31(52)47-28(19(3)4)30(38)51/h11-12,16,18-19,23-26,28,48H,6-10,13-15,17,37H2,1-5H3,(H2,38,51)(H,42,49)(H,43,54)(H,44,55)(H,45,53)(H,47,52)(H4,39,40,41)/t23-,24-,25-,26-,28-/m0/s1
InChIKeyMDTKEYLCTKYBSK-MGAMHGSISA-N
XLogP-1.10
TPSA329.20 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.99
LogP ≤ 5-1.10
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

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 2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-6-carboxamide with MolForge

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Related Compounds

2-(5-carbamimidamido-2-{[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}pentanoyl)-1,3-benzothiazole-6-carboxamide
CID 23646612
Ac-Ser-Lys-Leu-Arg-benzothiazol-2-yl
CID 134313025
Ac-Lys-Gln-Leu-Arg-benzothiazol-2-yl
CID 155523803
4-[[[2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzothiazole-6-carbonyl]amino]methyl]benzoic acid
CID 155530516
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-3-methyl-2-[(2R)-2-(methylamino)-3-phenylpropanamido]butanamide
CID 23646593
H-Aba-ser-Gly-Phe-Leu-Thr-OH
CID 44439907
H-Ser-Gln-Ala-Arg-benzothiazol-2-yl
CID 118720343
2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidobutanoyl]amino]-5-aminopentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-piperidin-4-yl-1,3-benzothiazole-6-carboxamide
CID 155566456
Ac-Lys(1)-Leu-Glu(1)-Arg-benzothiazol-2-yl
CID 155436688
Bz-Pro-Arg-benzothiazol-2-yl
CID 11039321
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-3-(1,3-benzothiazol-2-yl)-1-hydroxy-2-methylpropyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 73333730
H-Arg-Leu-Ser-Arg-benzothiazol-2-yl
CID 118720350

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-6-carboxamide (CID 155449781) is 2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-6-carboxamide is CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccc(C(=O)N[C@H](C(N)=O)C(C)C)cc2s1.
What is the InChIKey of 2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is MDTKEYLCTKYBSK-MGAMHGSISA-N. The full InChI is InChI=1S/C36H57N11O8S/c1-18(2)15-25(45-32(53)24(9-6-7-13-37)44-34(55)26(17-48)42-20(5)49)33(54)43-23(10-8-14-41-36(39)40)29(50)35-46-22-12-11-21(16-27(22)56-35)31(52)47-28(19(3)4)30(38)51/h11-12,16,18-19,23-26,28,48H,6-10,13-15,17,37H2,1-5H3,(H2,38,51)(H,42,49)(H,43,54)(H,44,55)(H,45,53)(H,47,52)(H4,39,40,41)/t23-,24-,25-,26-,28-/m0/s1.
What are the key properties of 2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-6-carboxamide?
2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 803.99 g/mol, XLogP of -1.10, 24 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 155449781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).