2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-(1H-indol-3-ylmethyl)-4-oxopentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid

C37H39N7O6S — CID 167596289

IUPAC2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-(1H-indol-3-ylmethyl)-4-oxopentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid
SMILESCC(=O)C[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccc(C(=O)O)cc2s1
InChIInChI=1S/C37H39N7O6S/c1-21(45)16-24(18-25-20-41-27-11-6-5-10-26(25)27)33(47)43-30(17-22-8-3-2-4-9-22)34(48)42-29(12-7-15-40-37(38)39)32(46)35-44-28-14-13-23(36(49)50)19-31(28)51-35/h2-6,8-11,13-14,19-20,24,29-30,41H,7,12,15-18H2,1H3,(H,42,48)(H,43,47)(H,49,50)(H4,38,39,40)/t24-,29+,30+/m1/s1
InChIKeyJCNFCVWPHPIZHZ-FRDKBHKLSA-N
MW709.83 g/mol
LogP3.76
Rot. Bonds17

About 2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-(1H-indol-3-ylmethyl)-4-oxopentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid

2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-(1H-indol-3-ylmethyl)-4-oxopentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 167596289) has the molecular formula C37H39N7O6S and a molecular weight of 709.83 g/mol. Its IUPAC name is 2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-(1H-indol-3-ylmethyl)-4-oxopentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-(1H-indol-3-ylmethyl)-4-oxopentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid
PubChem CID167596289
Molecular FormulaC37H39N7O6S
Molecular Weight709.83 g/mol
Exact Mass709.27
IUPAC Name2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-(1H-indol-3-ylmethyl)-4-oxopentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid
SMILESCC(=O)C[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccc(C(=O)O)cc2s1
InChIInChI=1S/C37H39N7O6S/c1-21(45)16-24(18-25-20-41-27-11-6-5-10-26(25)27)33(47)43-30(17-22-8-3-2-4-9-22)34(48)42-29(12-7-15-40-37(38)39)32(46)35-44-28-14-13-23(36(49)50)19-31(28)51-35/h2-6,8-11,13-14,19-20,24,29-30,41H,7,12,15-18H2,1H3,(H,42,48)(H,43,47)(H,49,50)(H4,38,39,40)/t24-,29+,30+/m1/s1
InChIKeyJCNFCVWPHPIZHZ-FRDKBHKLSA-N
XLogP3.76
TPSA222.72 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.83
LogP ≤ 53.76
H-Bond Donors ≤ 56
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'}

Analyze 2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-(1H-indol-3-ylmethyl)-4-oxopentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-Methyl-D-Phenylalanyl-N-{(1s)-4-Carbamimidamido-1-[(6-Carboxy-1,3-Benzothiazol-2-Yl)carbonyl]butyl}-L-Prolinamide
CID 11376816
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
methyl 2-(5-carbamimidamido-2-{[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}pentanoyl)-1,3-benzothiazole-6-carboxylate
CID 22861511
2-[(1S,2S)-5-(diaminomethylideneamino)-1-hydroxy-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentyl]-1,3-benzothiazole-6-carboxylic acid
CID 5287923
methyl 2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylate
CID 11342482
2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid
CID 44387845
H-Trp-Arg-Glu-Arg-benzothiazol-2-yl
CID 118720344
H-Trp-Cys-Tyr-Arg-benzothiazol-2-yl
CID 118720347
H-Tyr-Tyr-Trp-Arg-benzothiazol-2-yl
CID 137658118
2-[(2S)-5-(diaminomethylideneamino)-1,1-dihydroxy-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentyl]-1,3-benzothiazole-6-carboxylic acid
CID 445120
2-[5-(diaminomethylideneamino)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]-[(2R)-2-methylpyrrolidine-1-carbonyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid
CID 56998677
4-carboxy-5-{2-[N-((1S)-1-carboxy-2-(3-indolyl)ethyl)-(L)-phenylalanyl]aminoethyl}thiazole
CID 57192358

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-(1H-indol-3-ylmethyl)-4-oxopentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-(1H-indol-3-ylmethyl)-4-oxopentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid (CID 167596289) is 2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-(1H-indol-3-ylmethyl)-4-oxopentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-(1H-indol-3-ylmethyl)-4-oxopentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-(1H-indol-3-ylmethyl)-4-oxopentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid is CC(=O)C[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccc(C(=O)O)cc2s1.
What is the InChIKey of 2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-(1H-indol-3-ylmethyl)-4-oxopentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is JCNFCVWPHPIZHZ-FRDKBHKLSA-N. The full InChI is InChI=1S/C37H39N7O6S/c1-21(45)16-24(18-25-20-41-27-11-6-5-10-26(25)27)33(47)43-30(17-22-8-3-2-4-9-22)34(48)42-29(12-7-15-40-37(38)39)32(46)35-44-28-14-13-23(36(49)50)19-31(28)51-35/h2-6,8-11,13-14,19-20,24,29-30,41H,7,12,15-18H2,1H3,(H,42,48)(H,43,47)(H,49,50)(H4,38,39,40)/t24-,29+,30+/m1/s1.
What are the key properties of 2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-(1H-indol-3-ylmethyl)-4-oxopentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid?
2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-(1H-indol-3-ylmethyl)-4-oxopentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 709.83 g/mol, XLogP of 3.76, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-(1H-indol-3-ylmethyl)-4-oxopentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 167596289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).