(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(benzylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxamide

C30H39N7O7S3 — CID 23646615

IUPAC(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(benzylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)CC[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C30H39N7O7S3/c1-46(41,42)18-15-23(36-47(43,44)19-20-9-3-2-4-10-20)29(40)37-17-8-13-24(37)27(39)34-22(12-7-16-33-30(31)32)26(38)28-35-21-11-5-6-14-25(21)45-28/h2-6,9-11,14,22-24,36H,7-8,12-13,15-19H2,1H3,(H,34,39)(H4,31,32,33)/t22-,23-,24-/m0/s1
InChIKeyAYZHJPKAKMQFQQ-HJOGWXRNSA-N
MW705.89 g/mol
LogP0.93
Rot. Bonds16

About (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(benzylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(benzylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 23646615) has the molecular formula C30H39N7O7S3 and a molecular weight of 705.89 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(benzylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(benzylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID23646615
Molecular FormulaC30H39N7O7S3
Molecular Weight705.89 g/mol
Exact Mass705.21
IUPAC Name(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(benzylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)CC[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C30H39N7O7S3/c1-46(41,42)18-15-23(36-47(43,44)19-20-9-3-2-4-10-20)29(40)37-17-8-13-24(37)27(39)34-22(12-7-16-33-30(31)32)26(38)28-35-21-11-5-6-14-25(21)45-28/h2-6,9-11,14,22-24,36H,7-8,12-13,15-19H2,1H3,(H,34,39)(H4,31,32,33)/t22-,23-,24-/m0/s1
InChIKeyAYZHJPKAKMQFQQ-HJOGWXRNSA-N
XLogP0.93
TPSA224.08 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.89
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(benzylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(benzylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxamide (CID 23646615) is (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(benzylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(benzylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(benzylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxamide is CS(=O)(=O)CC[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.
What is the InChIKey of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(benzylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is AYZHJPKAKMQFQQ-HJOGWXRNSA-N. The full InChI is InChI=1S/C30H39N7O7S3/c1-46(41,42)18-15-23(36-47(43,44)19-20-9-3-2-4-10-20)29(40)37-17-8-13-24(37)27(39)34-22(12-7-16-33-30(31)32)26(38)28-35-21-11-5-6-14-25(21)45-28/h2-6,9-11,14,22-24,36H,7-8,12-13,15-19H2,1H3,(H,34,39)(H4,31,32,33)/t22-,23-,24-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(benzylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(benzylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 705.89 g/mol, XLogP of 0.93, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(benzylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23646615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).