1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-5-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

C60H74N8O6S2 — CID 58038920

About 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-5-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-5-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 58038920) has the molecular formula C60H74N8O6S2 and a molecular weight of 1067.44 g/mol. Its IUPAC name is 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-5-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-5-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
• PubChem CID: 58038920
• Molecular Formula: C60H74N8O6S2
• Molecular Weight: 1067.44 g/mol
• Exact Mass: 1066.52
• IUPAC Name: 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-5-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
• SMILES: CC[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](CC(=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/C60H74N8O6S2/c1-11-33(2)52(70)66-51(60(7,8)9)58(74)68-32-40(29-45(68)56-65-50-42-19-15-13-17-36(42)25-27-48(50)76-56)63-54(72)38-22-20-37(21-23-38)53(71)62-39-28-44(55-64-49-41-18-14-12-16-35(41)24-26-47(49)75-55)67(31-39)57(73)43(59(4,5)6)30-46(69)34(3)61-10/h12-23,33-34,39-40,43-45,51,61H,11,24-32H2,1-10H3,(H,62,71)(H,63,72)(H,66,70)/t33-,34+,39+,40+,43-,44+,45+,51-/m1/s1
• InChIKey: PXNPRMKIYRFXCV-LWWQSGMSSA-N
• XLogP: 9.08
• TPSA: 182.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.44
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-5-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 58038920) is 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-5-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

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

The canonical SMILES for 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-5-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is CC[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](CC(=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-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-5-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

The InChIKey is PXNPRMKIYRFXCV-LWWQSGMSSA-N. The full InChI is InChI=1S/C60H74N8O6S2/c1-11-33(2)52(70)66-51(60(7,8)9)58(74)68-32-40(29-45(68)56-65-50-42-19-15-13-17-36(42)25-27-48(50)76-56)63-54(72)38-22-20-37(21-23-38)53(71)62-39-28-44(55-64-49-41-18-14-12-16-35(41)24-26-47(49)75-55)67(31-39)57(73)43(59(4,5)6)30-46(69)34(3)61-10/h12-23,33-34,39-40,43-45,51,61H,11,24-32H2,1-10H3,(H,62,71)(H,63,72)(H,66,70)/t33-,34+,39+,40+,43-,44+,45+,51-/m1/s1.

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

1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-5-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1067.44 g/mol, XLogP of 9.08, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-5-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 58038920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).