2-[[(2R)-1-[(2S)-2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid;dihydrochloride

C23H37Cl2N5O4S — CID 10280815

About 2-[[(2R)-1-[(2S)-2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid;dihydrochloride

2-[[(2R)-1-[(2S)-2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid;dihydrochloride (PubChem CID 10280815) has the molecular formula C23H37Cl2N5O4S and a molecular weight of 550.55 g/mol. Its IUPAC name is 2-[[(2R)-1-[(2S)-2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid;dihydrochloride.

Molecular Properties

• Compound Name: 2-[[(2R)-1-[(2S)-2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid;dihydrochloride
• PubChem CID: 10280815
• Molecular Formula: C23H37Cl2N5O4S
• Molecular Weight: 550.55 g/mol
• Exact Mass: 549.19
• IUPAC Name: 2-[[(2R)-1-[(2S)-2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid;dihydrochloride
• SMILES: Cl.Cl.Nc1nc2c(s1)CC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)CC2
• InChI: InChI=1S/C23H35N5O4S.2ClH/c24-23-27-16-9-8-15(12-19(16)33-23)26-21(31)18-7-4-10-28(18)22(32)17(25-13-20(29)30)11-14-5-2-1-3-6-14;;/h14-15,17-18,25H,1-13H2,(H2,24,27)(H,26,31)(H,29,30);2*1H/t15?,17-,18+;;/m1../s1
• InChIKey: ADPZFHPEPMIKIB-QKNUHGNJSA-N
• XLogP: 2.55
• TPSA: 137.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.55
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-[(2S)-2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid;dihydrochloride?

The IUPAC name of 2-[[(2R)-1-[(2S)-2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid;dihydrochloride (CID 10280815) is 2-[[(2R)-1-[(2S)-2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid;dihydrochloride.

What is the SMILES notation for 2-[[(2R)-1-[(2S)-2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid;dihydrochloride?

The canonical SMILES for 2-[[(2R)-1-[(2S)-2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid;dihydrochloride is Cl.Cl.Nc1nc2c(s1)CC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)CC2.

What is the InChIKey of 2-[[(2R)-1-[(2S)-2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid;dihydrochloride?

The InChIKey is ADPZFHPEPMIKIB-QKNUHGNJSA-N. The full InChI is InChI=1S/C23H35N5O4S.2ClH/c24-23-27-16-9-8-15(12-19(16)33-23)26-21(31)18-7-4-10-28(18)22(32)17(25-13-20(29)30)11-14-5-2-1-3-6-14;;/h14-15,17-18,25H,1-13H2,(H2,24,27)(H,26,31)(H,29,30);2*1H/t15?,17-,18+;;/m1../s1.

What are the key properties of 2-[[(2R)-1-[(2S)-2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid;dihydrochloride?

2-[[(2R)-1-[(2S)-2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid;dihydrochloride has a molecular weight of 550.55 g/mol, XLogP of 2.55, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-1-[(2S)-2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid;dihydrochloride is sourced from PubChem (CID 10280815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).