1-N,4-N-bis[(3S,5S)-5-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

C58H72N10O6S2 — CID 44633933

About 1-N,4-N-bis[(3S,5S)-5-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

1-N,4-N-bis[(3S,5S)-5-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 44633933) has the molecular formula C58H72N10O6S2 and a molecular weight of 1069.41 g/mol. Its IUPAC name is 1-N,4-N-bis[(3S,5S)-5-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,4-N-bis[(3S,5S)-5-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
• PubChem CID: 44633933
• Molecular Formula: C58H72N10O6S2
• Molecular Weight: 1069.41 g/mol
• Exact Mass: 1068.51
• IUPAC Name: 1-N,4-N-bis[(3S,5S)-5-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](c4nc5c(s4)CCc4ccccc4-5)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)C[C@H]1c1nc2c(s1)CCc1ccccc1-2)C(C)(C)C
• InChI: InChI=1S/C58H72N10O6S2/c1-31(59-9)49(69)65-47(57(3,4)5)55(73)67-29-37(27-41(67)53-63-45-39-17-13-11-15-33(39)23-25-43(45)75-53)61-51(71)35-19-21-36(22-20-35)52(72)62-38-28-42(54-64-46-40-18-14-12-16-34(40)24-26-44(46)76-54)68(30-38)56(74)48(58(6,7)8)66-50(70)32(2)60-10/h11-22,31-32,37-38,41-42,47-48,59-60H,23-30H2,1-10H3,(H,61,71)(H,62,72)(H,65,69)(H,66,70)/t31-,32-,37-,38-,41-,42-,47+,48+/m0/s1
• InChIKey: IWUWOVVYVPJPKB-BWYCTLEDSA-N
• XLogP: 6.55
• TPSA: 206.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1069.41
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[(3S,5S)-5-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

The IUPAC name of 1-N,4-N-bis[(3S,5S)-5-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 44633933) is 1-N,4-N-bis[(3S,5S)-5-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 1-N,4-N-bis[(3S,5S)-5-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

The canonical SMILES for 1-N,4-N-bis[(3S,5S)-5-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](c4nc5c(s4)CCc4ccccc4-5)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)C[C@H]1c1nc2c(s1)CCc1ccccc1-2)C(C)(C)C.

What is the InChIKey of 1-N,4-N-bis[(3S,5S)-5-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

The InChIKey is IWUWOVVYVPJPKB-BWYCTLEDSA-N. The full InChI is InChI=1S/C58H72N10O6S2/c1-31(59-9)49(69)65-47(57(3,4)5)55(73)67-29-37(27-41(67)53-63-45-39-17-13-11-15-33(39)23-25-43(45)75-53)61-51(71)35-19-21-36(22-20-35)52(72)62-38-28-42(54-64-46-40-18-14-12-16-34(40)24-26-44(46)76-54)68(30-38)56(74)48(58(6,7)8)66-50(70)32(2)60-10/h11-22,31-32,37-38,41-42,47-48,59-60H,23-30H2,1-10H3,(H,61,71)(H,62,72)(H,65,69)(H,66,70)/t31-,32-,37-,38-,41-,42-,47+,48+/m0/s1.

What are the key properties of 1-N,4-N-bis[(3S,5S)-5-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

1-N,4-N-bis[(3S,5S)-5-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1069.41 g/mol, XLogP of 6.55, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,4-N-bis[(3S,5S)-5-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 44633933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).