(2S)-2,5-diamino-N-[(2R)-1-(1,3-benzothiazol-6-ylamino)-1-oxo-4-phenylbutan-2-yl]pentanamide

C22H27N5O2S — CID 11718825

IUPAC(2S)-2,5-diamino-N-[(2R)-1-(1,3-benzothiazol-6-ylamino)-1-oxo-4-phenylbutan-2-yl]pentanamide
SMILESNCCC[C@H](N)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1ccc2ncsc2c1
InChIInChI=1S/C22H27N5O2S/c23-12-4-7-17(24)21(28)27-19(10-8-15-5-2-1-3-6-15)22(29)26-16-9-11-18-20(13-16)30-14-25-18/h1-3,5-6,9,11,13-14,17,19H,4,7-8,10,12,23-24H2,(H,26,29)(H,27,28)/t17-,19+/m0/s1
InChIKeyZWVUPDQODOZRML-PKOBYXMFSA-N
MW425.56 g/mol
LogP2.42
Rot. Bonds10

About (2S)-2,5-diamino-N-[(2R)-1-(1,3-benzothiazol-6-ylamino)-1-oxo-4-phenylbutan-2-yl]pentanamide

(2S)-2,5-diamino-N-[(2R)-1-(1,3-benzothiazol-6-ylamino)-1-oxo-4-phenylbutan-2-yl]pentanamide (PubChem CID 11718825) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is (2S)-2,5-diamino-N-[(2R)-1-(1,3-benzothiazol-6-ylamino)-1-oxo-4-phenylbutan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2,5-diamino-N-[(2R)-1-(1,3-benzothiazol-6-ylamino)-1-oxo-4-phenylbutan-2-yl]pentanamide
PubChem CID11718825
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name(2S)-2,5-diamino-N-[(2R)-1-(1,3-benzothiazol-6-ylamino)-1-oxo-4-phenylbutan-2-yl]pentanamide
SMILESNCCC[C@H](N)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1ccc2ncsc2c1
InChIInChI=1S/C22H27N5O2S/c23-12-4-7-17(24)21(28)27-19(10-8-15-5-2-1-3-6-15)22(29)26-16-9-11-18-20(13-16)30-14-25-18/h1-3,5-6,9,11,13-14,17,19H,4,7-8,10,12,23-24H2,(H,26,29)(H,27,28)/t17-,19+/m0/s1
InChIKeyZWVUPDQODOZRML-PKOBYXMFSA-N
XLogP2.42
TPSA123.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-N-(1,3-benzothiazol-6-yl)hexanamide
CID 103832730
(2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide
CID 11697755
3-amino-N-(1,3-benzothiazol-6-yl)-2-phenylpropanamide
CID 103809401
(2S)-2,5-diamino-N-[(2S)-4-(4-fluorophenyl)-1-oxo-1-(quinolin-3-ylamino)butan-2-yl]pentanamide
CID 66963186
(2S)-2,5-diamino-N-[(3R)-2-oxo-5-phenyl-1-quinoxalin-6-ylpentan-3-yl]pentanamide
CID 123654597
(2R)-2,5-diamino-N-[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]pentanamide
CID 57398373
(2S)-2,5-diamino-N-[(2R)-4-(3-fluorophenyl)-1-oxo-1-(quinolin-3-ylamino)butan-2-yl]pentanamide
CID 24969499
2-amino-N',N'-bis(2-aminoethyl)-N-[1-(3,4-dichloroanilino)-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 74389002
(2S)-2-amino-5-[bis(2-aminoethylamino)methylideneamino]-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanamide
CID 25124519
(2S)-2-amino-6-(dimethylamino)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide
CID 11705292
(2S)-2,5-diamino-N-(1,3-diphenylpropan-2-yl)pentanamide
CID 155539641
(2S)-8-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-4-phenylbutanoyl]amino]-N-phenyloctanamide
CID 73354606

Frequently Asked Questions

What is the IUPAC name of (2S)-2,5-diamino-N-[(2R)-1-(1,3-benzothiazol-6-ylamino)-1-oxo-4-phenylbutan-2-yl]pentanamide?
The IUPAC name of (2S)-2,5-diamino-N-[(2R)-1-(1,3-benzothiazol-6-ylamino)-1-oxo-4-phenylbutan-2-yl]pentanamide (CID 11718825) is (2S)-2,5-diamino-N-[(2R)-1-(1,3-benzothiazol-6-ylamino)-1-oxo-4-phenylbutan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2,5-diamino-N-[(2R)-1-(1,3-benzothiazol-6-ylamino)-1-oxo-4-phenylbutan-2-yl]pentanamide?
The canonical SMILES for (2S)-2,5-diamino-N-[(2R)-1-(1,3-benzothiazol-6-ylamino)-1-oxo-4-phenylbutan-2-yl]pentanamide is NCCC[C@H](N)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1ccc2ncsc2c1.
What is the InChIKey of (2S)-2,5-diamino-N-[(2R)-1-(1,3-benzothiazol-6-ylamino)-1-oxo-4-phenylbutan-2-yl]pentanamide?
The InChIKey is ZWVUPDQODOZRML-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H27N5O2S/c23-12-4-7-17(24)21(28)27-19(10-8-15-5-2-1-3-6-15)22(29)26-16-9-11-18-20(13-16)30-14-25-18/h1-3,5-6,9,11,13-14,17,19H,4,7-8,10,12,23-24H2,(H,26,29)(H,27,28)/t17-,19+/m0/s1.
What are the key properties of (2S)-2,5-diamino-N-[(2R)-1-(1,3-benzothiazol-6-ylamino)-1-oxo-4-phenylbutan-2-yl]pentanamide?
(2S)-2,5-diamino-N-[(2R)-1-(1,3-benzothiazol-6-ylamino)-1-oxo-4-phenylbutan-2-yl]pentanamide has a molecular weight of 425.56 g/mol, XLogP of 2.42, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,5-diamino-N-[(2R)-1-(1,3-benzothiazol-6-ylamino)-1-oxo-4-phenylbutan-2-yl]pentanamide is sourced from PubChem (CID 11718825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).