(2S)-2-amino-N',N'-bis[2-[bis(2-aminoethyl)amino]-2-oxoethyl]-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanediamide hexachloride

C36H53Cl6N11O5-6 — CID 162339320

About (2S)-2-amino-N',N'-bis[2-[bis(2-aminoethyl)amino]-2-oxoethyl]-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanediamide hexachloride

(2S)-2-amino-N',N'-bis[2-[bis(2-aminoethyl)amino]-2-oxoethyl]-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanediamide hexachloride (PubChem CID 162339320) has the molecular formula C36H53Cl6N11O5-6 and a molecular weight of 932.61 g/mol. Its IUPAC name is (2S)-2-amino-N',N'-bis[2-[bis(2-aminoethyl)amino]-2-oxoethyl]-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanediamide hexachloride.

Molecular Properties

• Compound Name: (2S)-2-amino-N',N'-bis[2-[bis(2-aminoethyl)amino]-2-oxoethyl]-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanediamide hexachloride
• PubChem CID: 162339320
• Molecular Formula: C36H53Cl6N11O5-6
• Molecular Weight: 932.61 g/mol
• Exact Mass: 929.24
• IUPAC Name: (2S)-2-amino-N',N'-bis[2-[bis(2-aminoethyl)amino]-2-oxoethyl]-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanediamide hexachloride
• SMILES: NCCN(CCN)C(=O)CN(CC(=O)N(CCN)CCN)C(=O)CC[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-]
• InChI: InChI=1S/C36H53N11O5.6ClH/c37-14-18-45(19-15-38)33(49)24-47(25-34(50)46(20-16-39)21-17-40)32(48)13-11-29(41)35(51)44-31(12-10-26-6-2-1-3-7-26)36(52)43-28-22-27-8-4-5-9-30(27)42-23-28;;;;;;/h1-9,22-23,29,31H,10-21,24-25,37-41H2,(H,43,52)(H,44,51);6*1H/p-6/t29-,31-;;;;;;/m0....../s1
• InChIKey: GKYMIXQLOLXKLZ-CXSNWVFYSA-H
• XLogP: -19.26
• TPSA: 262.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.61
LogP ≤ 5	-19.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N',N'-bis[2-[bis(2-aminoethyl)amino]-2-oxoethyl]-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanediamide hexachloride?

The IUPAC name of (2S)-2-amino-N',N'-bis[2-[bis(2-aminoethyl)amino]-2-oxoethyl]-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanediamide hexachloride (CID 162339320) is (2S)-2-amino-N',N'-bis[2-[bis(2-aminoethyl)amino]-2-oxoethyl]-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanediamide hexachloride.

What is the SMILES notation for (2S)-2-amino-N',N'-bis[2-[bis(2-aminoethyl)amino]-2-oxoethyl]-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanediamide hexachloride?

The canonical SMILES for (2S)-2-amino-N',N'-bis[2-[bis(2-aminoethyl)amino]-2-oxoethyl]-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanediamide hexachloride is NCCN(CCN)C(=O)CN(CC(=O)N(CCN)CCN)C(=O)CC[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].

What is the InChIKey of (2S)-2-amino-N',N'-bis[2-[bis(2-aminoethyl)amino]-2-oxoethyl]-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanediamide hexachloride?

The InChIKey is GKYMIXQLOLXKLZ-CXSNWVFYSA-H. The full InChI is InChI=1S/C36H53N11O5.6ClH/c37-14-18-45(19-15-38)33(49)24-47(25-34(50)46(20-16-39)21-17-40)32(48)13-11-29(41)35(51)44-31(12-10-26-6-2-1-3-7-26)36(52)43-28-22-27-8-4-5-9-30(27)42-23-28;;;;;;/h1-9,22-23,29,31H,10-21,24-25,37-41H2,(H,43,52)(H,44,51);6*1H/p-6/t29-,31-;;;;;;/m0....../s1.

What are the key properties of (2S)-2-amino-N',N'-bis[2-[bis(2-aminoethyl)amino]-2-oxoethyl]-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanediamide hexachloride?

(2S)-2-amino-N',N'-bis[2-[bis(2-aminoethyl)amino]-2-oxoethyl]-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanediamide hexachloride has a molecular weight of 932.61 g/mol, XLogP of -19.26, 22 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N',N'-bis[2-[bis(2-aminoethyl)amino]-2-oxoethyl]-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanediamide hexachloride is sourced from PubChem (CID 162339320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).