(2R)-N-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]-2-(benzylsulfinylamino)-3-phenylpropanamide

C25H29N5O3S2 — CID 142095852

IUPAC(2R)-N-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]-2-(benzylsulfinylamino)-3-phenylpropanamide
SMILESNc1nc2c(s1)CC(NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NS(=O)Cc1ccccc1)CC2
InChIInChI=1S/C25H29N5O3S2/c26-25-29-20-12-11-19(14-22(20)34-25)28-23(31)15-27-24(32)21(13-17-7-3-1-4-8-17)30-35(33)16-18-9-5-2-6-10-18/h1-10,19,21,30H,11-16H2,(H2,26,29)(H,27,32)(H,28,31)/t19?,21-,35?/m1/s1
InChIKeyJFMIEKGHOAOECW-UBJCDNQZSA-N
MW511.67 g/mol
LogP1.88
Rot. Bonds10

About (2R)-N-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]-2-(benzylsulfinylamino)-3-phenylpropanamide

(2R)-N-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]-2-(benzylsulfinylamino)-3-phenylpropanamide (PubChem CID 142095852) has the molecular formula C25H29N5O3S2 and a molecular weight of 511.67 g/mol. Its IUPAC name is (2R)-N-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]-2-(benzylsulfinylamino)-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]-2-(benzylsulfinylamino)-3-phenylpropanamide
PubChem CID142095852
Molecular FormulaC25H29N5O3S2
Molecular Weight511.67 g/mol
Exact Mass511.17
IUPAC Name(2R)-N-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]-2-(benzylsulfinylamino)-3-phenylpropanamide
SMILESNc1nc2c(s1)CC(NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NS(=O)Cc1ccccc1)CC2
InChIInChI=1S/C25H29N5O3S2/c26-25-29-20-12-11-19(14-22(20)34-25)28-23(31)15-27-24(32)21(13-17-7-3-1-4-8-17)30-35(33)16-18-9-5-2-6-10-18/h1-10,19,21,30H,11-16H2,(H2,26,29)(H,27,32)(H,28,31)/t19?,21-,35?/m1/s1
InChIKeyJFMIEKGHOAOECW-UBJCDNQZSA-N
XLogP1.88
TPSA126.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.67
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]-2-(benzylsulfinylamino)-3-phenylpropanamide?
The IUPAC name of (2R)-N-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]-2-(benzylsulfinylamino)-3-phenylpropanamide (CID 142095852) is (2R)-N-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]-2-(benzylsulfinylamino)-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]-2-(benzylsulfinylamino)-3-phenylpropanamide?
The canonical SMILES for (2R)-N-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]-2-(benzylsulfinylamino)-3-phenylpropanamide is Nc1nc2c(s1)CC(NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NS(=O)Cc1ccccc1)CC2.
What is the InChIKey of (2R)-N-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]-2-(benzylsulfinylamino)-3-phenylpropanamide?
The InChIKey is JFMIEKGHOAOECW-UBJCDNQZSA-N. The full InChI is InChI=1S/C25H29N5O3S2/c26-25-29-20-12-11-19(14-22(20)34-25)28-23(31)15-27-24(32)21(13-17-7-3-1-4-8-17)30-35(33)16-18-9-5-2-6-10-18/h1-10,19,21,30H,11-16H2,(H2,26,29)(H,27,32)(H,28,31)/t19?,21-,35?/m1/s1.
What are the key properties of (2R)-N-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]-2-(benzylsulfinylamino)-3-phenylpropanamide?
(2R)-N-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]-2-(benzylsulfinylamino)-3-phenylpropanamide has a molecular weight of 511.67 g/mol, XLogP of 1.88, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]-2-(benzylsulfinylamino)-3-phenylpropanamide is sourced from PubChem (CID 142095852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).