2-[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzothiazole-6-carboxylic acid

C36H38N8O6S — CID 166042096

IUPAC2-[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzothiazole-6-carboxylic acid
SMILESCC(=O)N[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/C36H38N8O6S/c1-20(45)41-29(17-23-19-40-25-11-6-5-10-24(23)25)33(48)43-28(16-21-8-3-2-4-9-21)32(47)42-27(12-7-15-39-36(37)38)31(46)34-44-26-14-13-22(35(49)50)18-30(26)51-34/h2-6,8-11,13-14,18-19,27-29,40H,7,12,15-17H2,1H3,(H,41,45)(H,42,47)(H,43,48)(H,49,50)(H4,37,38,39)/t27-,28-,29+/m0/s1
InChIKeyYGCQKAYJPZWLGL-YTCPBCGMSA-N
MW710.82 g/mol
LogP2.67
Rot. Bonds16

About 2-[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzothiazole-6-carboxylic acid

2-[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 166042096) has the molecular formula C36H38N8O6S and a molecular weight of 710.82 g/mol. Its IUPAC name is 2-[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzothiazole-6-carboxylic acid
PubChem CID166042096
Molecular FormulaC36H38N8O6S
Molecular Weight710.82 g/mol
Exact Mass710.26
IUPAC Name2-[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzothiazole-6-carboxylic acid
SMILESCC(=O)N[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/C36H38N8O6S/c1-20(45)41-29(17-23-19-40-25-11-6-5-10-24(23)25)33(48)43-28(16-21-8-3-2-4-9-21)32(47)42-27(12-7-15-39-36(37)38)31(46)34-44-26-14-13-22(35(49)50)18-30(26)51-34/h2-6,8-11,13-14,18-19,27-29,40H,7,12,15-17H2,1H3,(H,41,45)(H,42,47)(H,43,48)(H,49,50)(H4,37,38,39)/t27-,28-,29+/m0/s1
InChIKeyYGCQKAYJPZWLGL-YTCPBCGMSA-N
XLogP2.67
TPSA234.75 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.82
LogP ≤ 52.67
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 2-[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzothiazole-6-carboxylic acid (CID 166042096) is 2-[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzothiazole-6-carboxylic acid is CC(=O)N[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)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is YGCQKAYJPZWLGL-YTCPBCGMSA-N. The full InChI is InChI=1S/C36H38N8O6S/c1-20(45)41-29(17-23-19-40-25-11-6-5-10-24(23)25)33(48)43-28(16-21-8-3-2-4-9-21)32(47)42-27(12-7-15-39-36(37)38)31(46)34-44-26-14-13-22(35(49)50)18-30(26)51-34/h2-6,8-11,13-14,18-19,27-29,40H,7,12,15-17H2,1H3,(H,41,45)(H,42,47)(H,43,48)(H,49,50)(H4,37,38,39)/t27-,28-,29+/m0/s1.
What are the key properties of 2-[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzothiazole-6-carboxylic acid?
2-[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 710.82 g/mol, XLogP of 2.67, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 166042096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).