[(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzothiazol-2-yl]-8H-imidazo[4,5-h]isoquinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C39H44N10O6S — CID 136503487

About [(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzothiazol-2-yl]-8H-imidazo[4,5-h]isoquinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzothiazol-2-yl]-8H-imidazo[4,5-h]isoquinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 136503487) has the molecular formula C39H44N10O6S and a molecular weight of 780.91 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzothiazol-2-yl]-8H-imidazo[4,5-h]isoquinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzothiazol-2-yl]-8H-imidazo[4,5-h]isoquinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 136503487
• Molecular Formula: C39H44N10O6S
• Molecular Weight: 780.91 g/mol
• Exact Mass: 780.32
• IUPAC Name: [(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzothiazol-2-yl]-8H-imidazo[4,5-h]isoquinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1nc2c(ccc3nc(-c4cc5ccc6nc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)O)C(C)C)nc6c5c[nH]4)sc32)[nH]1)C(C)C
• InChI: InChI=1S/C39H44N10O6S/c1-18(2)28(46-38(52)53)36(50)48-14-6-8-26(48)33-41-22-11-10-20-16-25(40-17-21(20)30(22)44-33)35-43-24-13-12-23-31(32(24)56-35)45-34(42-23)27-9-7-15-49(27)37(51)29(19(3)4)47-39(54)55-5/h10-13,16-19,26-29,40,46H,6-9,14-15H2,1-5H3,(H,42,45)(H,47,54)(H,52,53)/t26-,27-,28-,29?/m0/s1
• InChIKey: AFJFPEJKUPHIPV-QNKVVAGZSA-N
• XLogP: 6.26
• TPSA: 211.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.91
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzothiazol-2-yl]-8H-imidazo[4,5-h]isoquinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzothiazol-2-yl]-8H-imidazo[4,5-h]isoquinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 136503487) is [(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzothiazol-2-yl]-8H-imidazo[4,5-h]isoquinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzothiazol-2-yl]-8H-imidazo[4,5-h]isoquinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzothiazol-2-yl]-8H-imidazo[4,5-h]isoquinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is COC(=O)NC(C(=O)N1CCC[C@H]1c1nc2c(ccc3nc(-c4cc5ccc6nc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)O)C(C)C)nc6c5c[nH]4)sc32)[nH]1)C(C)C.

What is the InChIKey of [(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzothiazol-2-yl]-8H-imidazo[4,5-h]isoquinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is AFJFPEJKUPHIPV-QNKVVAGZSA-N. The full InChI is InChI=1S/C39H44N10O6S/c1-18(2)28(46-38(52)53)36(50)48-14-6-8-26(48)33-41-22-11-10-20-16-25(40-17-21(20)30(22)44-33)35-43-24-13-12-23-31(32(24)56-35)45-34(42-23)27-9-7-15-49(27)37(51)29(19(3)4)47-39(54)55-5/h10-13,16-19,26-29,40,46H,6-9,14-15H2,1-5H3,(H,42,45)(H,47,54)(H,52,53)/t26-,27-,28-,29?/m0/s1.

What are the key properties of [(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzothiazol-2-yl]-8H-imidazo[4,5-h]isoquinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

[(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzothiazol-2-yl]-8H-imidazo[4,5-h]isoquinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 780.91 g/mol, XLogP of 6.26, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzothiazol-2-yl]-8H-imidazo[4,5-h]isoquinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 136503487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).