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

C34H36N8O5S — CID 166042120

IUPAC2-[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzothiazole-6-carboxylic acid
SMILESNC(N)=NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)c1nc2ccc(C(=O)O)cc2s1
InChIInChI=1S/C34H36N8O5S/c35-23(16-21-18-39-24-10-5-4-9-22(21)24)30(44)41-27(15-19-7-2-1-3-8-19)31(45)40-26(11-6-14-38-34(36)37)29(43)32-42-25-13-12-20(33(46)47)17-28(25)48-32/h1-5,7-10,12-13,17-18,23,26-27,39H,6,11,14-16,35H2,(H,40,45)(H,41,44)(H,46,47)(H4,36,37,38)/t23-,26+,27+/m1/s1
InChIKeyQCQJMYPOICANAT-NPAAKHOSSA-N
MW668.78 g/mol
LogP2.49
Rot. Bonds15

About 2-[(2S)-2-[[(2S)-2-[[(2R)-2-amino-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-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 166042120) has the molecular formula C34H36N8O5S and a molecular weight of 668.78 g/mol. Its IUPAC name is 2-[(2S)-2-[[(2S)-2-[[(2R)-2-amino-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-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzothiazole-6-carboxylic acid
PubChem CID166042120
Molecular FormulaC34H36N8O5S
Molecular Weight668.78 g/mol
Exact Mass668.25
IUPAC Name2-[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzothiazole-6-carboxylic acid
SMILESNC(N)=NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)c1nc2ccc(C(=O)O)cc2s1
InChIInChI=1S/C34H36N8O5S/c35-23(16-21-18-39-24-10-5-4-9-22(21)24)30(44)41-27(15-19-7-2-1-3-8-19)31(45)40-26(11-6-14-38-34(36)37)29(43)32-42-25-13-12-20(33(46)47)17-28(25)48-32/h1-5,7-10,12-13,17-18,23,26-27,39H,6,11,14-16,35H2,(H,40,45)(H,41,44)(H,46,47)(H4,36,37,38)/t23-,26+,27+/m1/s1
InChIKeyQCQJMYPOICANAT-NPAAKHOSSA-N
XLogP2.49
TPSA231.67 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.78
LogP ≤ 52.49
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-amino-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-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzothiazole-6-carboxylic acid (CID 166042120) is 2-[(2S)-2-[[(2S)-2-[[(2R)-2-amino-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-amino-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-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzothiazole-6-carboxylic acid is NC(N)=NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)c1nc2ccc(C(=O)O)cc2s1.
What is the InChIKey of 2-[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is QCQJMYPOICANAT-NPAAKHOSSA-N. The full InChI is InChI=1S/C34H36N8O5S/c35-23(16-21-18-39-24-10-5-4-9-22(21)24)30(44)41-27(15-19-7-2-1-3-8-19)31(45)40-26(11-6-14-38-34(36)37)29(43)32-42-25-13-12-20(33(46)47)17-28(25)48-32/h1-5,7-10,12-13,17-18,23,26-27,39H,6,11,14-16,35H2,(H,40,45)(H,41,44)(H,46,47)(H4,36,37,38)/t23-,26+,27+/m1/s1.
What are the key properties of 2-[(2S)-2-[[(2S)-2-[[(2R)-2-amino-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-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 668.78 g/mol, XLogP of 2.49, 15 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-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 166042120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).