1-(dimethylamino)propan-2-yl 3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate

C33H44N6O4S — CID 118170643

About 1-(dimethylamino)propan-2-yl 3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate

1-(dimethylamino)propan-2-yl 3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate (PubChem CID 118170643) has the molecular formula C33H44N6O4S and a molecular weight of 620.82 g/mol. Its IUPAC name is 1-(dimethylamino)propan-2-yl 3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate.

Molecular Properties

• Compound Name: 1-(dimethylamino)propan-2-yl 3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
• PubChem CID: 118170643
• Molecular Formula: C33H44N6O4S
• Molecular Weight: 620.82 g/mol
• Exact Mass: 620.31
• IUPAC Name: 1-(dimethylamino)propan-2-yl 3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
• SMILES: Cc1ccc(C(CC(=O)OC(C)CN(C)C)c2ccc3c(nnn3C)c2C)cc1CN1CCN(C)c2ccccc2S1(O)O
• InChI: InChI=1S/C33H44N6O4S/c1-22-12-13-25(18-26(22)21-39-17-16-37(6)29-10-8-9-11-31(29)44(39,41)42)28(19-32(40)43-23(2)20-36(4)5)27-14-15-30-33(24(27)3)34-35-38(30)7/h8-15,18,23,28,41-42H,16-17,19-21H2,1-7H3
• InChIKey: BJAKIBCFGUMAJN-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 107.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.82
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)propan-2-yl 3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate?

The IUPAC name of 1-(dimethylamino)propan-2-yl 3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate (CID 118170643) is 1-(dimethylamino)propan-2-yl 3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate.

What is the SMILES notation for 1-(dimethylamino)propan-2-yl 3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate?

The canonical SMILES for 1-(dimethylamino)propan-2-yl 3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate is Cc1ccc(C(CC(=O)OC(C)CN(C)C)c2ccc3c(nnn3C)c2C)cc1CN1CCN(C)c2ccccc2S1(O)O.

What is the InChIKey of 1-(dimethylamino)propan-2-yl 3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate?

The InChIKey is BJAKIBCFGUMAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N6O4S/c1-22-12-13-25(18-26(22)21-39-17-16-37(6)29-10-8-9-11-31(29)44(39,41)42)28(19-32(40)43-23(2)20-36(4)5)27-14-15-30-33(24(27)3)34-35-38(30)7/h8-15,18,23,28,41-42H,16-17,19-21H2,1-7H3.

What are the key properties of 1-(dimethylamino)propan-2-yl 3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate?

1-(dimethylamino)propan-2-yl 3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate has a molecular weight of 620.82 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(dimethylamino)propan-2-yl 3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate is sourced from PubChem (CID 118170643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).