(2S)-N-[(3S,4R)-8-cyano-3-methyl-7-oxonon-8-en-4-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide

C28H37N3O3S — CID 159755020

IUPAC(2S)-N-[(3S,4R)-8-cyano-3-methyl-7-oxonon-8-en-4-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
SMILESC=C(C#N)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(C(C)C)cc2s1)[C@@H](C)CC
InChIInChI=1S/C28H37N3O3S/c1-7-18(5)23(11-12-25(33)19(6)16-29)31-28(34)21(13-22(32)8-2)15-27-30-24-10-9-20(17(3)4)14-26(24)35-27/h9-10,14,17-18,21,23H,6-8,11-13,15H2,1-5H3,(H,31,34)/t18-,21-,23+/m0/s1
InChIKeyPMXOUYSASCVRKJ-AVCGJXAMSA-N
MW495.69 g/mol
LogP5.91
Rot. Bonds14

About (2S)-N-[(3S,4R)-8-cyano-3-methyl-7-oxonon-8-en-4-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide

(2S)-N-[(3S,4R)-8-cyano-3-methyl-7-oxonon-8-en-4-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide (PubChem CID 159755020) has the molecular formula C28H37N3O3S and a molecular weight of 495.69 g/mol. Its IUPAC name is (2S)-N-[(3S,4R)-8-cyano-3-methyl-7-oxonon-8-en-4-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide.

Molecular Properties

Compound Name(2S)-N-[(3S,4R)-8-cyano-3-methyl-7-oxonon-8-en-4-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
PubChem CID159755020
Molecular FormulaC28H37N3O3S
Molecular Weight495.69 g/mol
Exact Mass495.26
IUPAC Name(2S)-N-[(3S,4R)-8-cyano-3-methyl-7-oxonon-8-en-4-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
SMILESC=C(C#N)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(C(C)C)cc2s1)[C@@H](C)CC
InChIInChI=1S/C28H37N3O3S/c1-7-18(5)23(11-12-25(33)19(6)16-29)31-28(34)21(13-22(32)8-2)15-27-30-24-10-9-20(17(3)4)14-26(24)35-27/h9-10,14,17-18,21,23H,6-8,11-13,15H2,1-5H3,(H,31,34)/t18-,21-,23+/m0/s1
InChIKeyPMXOUYSASCVRKJ-AVCGJXAMSA-N
XLogP5.91
TPSA99.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.69
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,4R)-8-cyano-3-methyl-7-oxonon-8-en-4-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide?
The IUPAC name of (2S)-N-[(3S,4R)-8-cyano-3-methyl-7-oxonon-8-en-4-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide (CID 159755020) is (2S)-N-[(3S,4R)-8-cyano-3-methyl-7-oxonon-8-en-4-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide.
What is the SMILES notation for (2S)-N-[(3S,4R)-8-cyano-3-methyl-7-oxonon-8-en-4-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide?
The canonical SMILES for (2S)-N-[(3S,4R)-8-cyano-3-methyl-7-oxonon-8-en-4-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide is C=C(C#N)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(C(C)C)cc2s1)[C@@H](C)CC.
What is the InChIKey of (2S)-N-[(3S,4R)-8-cyano-3-methyl-7-oxonon-8-en-4-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide?
The InChIKey is PMXOUYSASCVRKJ-AVCGJXAMSA-N. The full InChI is InChI=1S/C28H37N3O3S/c1-7-18(5)23(11-12-25(33)19(6)16-29)31-28(34)21(13-22(32)8-2)15-27-30-24-10-9-20(17(3)4)14-26(24)35-27/h9-10,14,17-18,21,23H,6-8,11-13,15H2,1-5H3,(H,31,34)/t18-,21-,23+/m0/s1.
What are the key properties of (2S)-N-[(3S,4R)-8-cyano-3-methyl-7-oxonon-8-en-4-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide?
(2S)-N-[(3S,4R)-8-cyano-3-methyl-7-oxonon-8-en-4-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide has a molecular weight of 495.69 g/mol, XLogP of 5.91, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,4R)-8-cyano-3-methyl-7-oxonon-8-en-4-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide is sourced from PubChem (CID 159755020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).