tert-butyl N-[3-[[[1-[[(2S)-1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]methyl]phenyl]carbamate

C53H81N7O8S — CID 144736719

About tert-butyl N-[3-[[[1-[[(2S)-1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]methyl]phenyl]carbamate

tert-butyl N-[3-[[[1-[[(2S)-1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]methyl]phenyl]carbamate (PubChem CID 144736719) has the molecular formula C53H81N7O8S and a molecular weight of 976.34 g/mol. Its IUPAC name is tert-butyl N-[3-[[[1-[[(2S)-1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]methyl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[[1-[[(2S)-1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]methyl]phenyl]carbamate
• PubChem CID: 144736719
• Molecular Formula: C53H81N7O8S
• Molecular Weight: 976.34 g/mol
• Exact Mass: 975.59
• IUPAC Name: tert-butyl N-[3-[[[1-[[(2S)-1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]methyl]phenyl]carbamate
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)Cc1cccc(NC(=O)OC(C)(C)C)c1)C(C)C
• InChI: InChI=1S/C53H81N7O8S/c1-15-35(6)46(59(12)51(64)44(33(2)3)57-49(63)45(34(4)5)58(11)32-38-23-19-24-39(29-38)55-52(65)68-53(8,9)10)42(66-13)31-43(61)60-27-20-25-41(60)47(67-14)36(7)48(62)56-40(50-54-26-28-69-50)30-37-21-17-16-18-22-37/h16-19,21-24,26,28-29,33-36,40-42,44-47H,15,20,25,27,30-32H2,1-14H3,(H,55,65)(H,56,62)(H,57,63)/t35?,36?,40?,41?,42?,44-,45?,46?,47?/m0/s1
• InChIKey: VJTYLZJLPALXST-YECCTVMASA-N
• XLogP: 8.11
• TPSA: 171.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	976.34
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[[1-[[(2S)-1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]methyl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[[1-[[(2S)-1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]methyl]phenyl]carbamate (CID 144736719) is tert-butyl N-[3-[[[1-[[(2S)-1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]methyl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[[1-[[(2S)-1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]methyl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[[1-[[(2S)-1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]methyl]phenyl]carbamate is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)Cc1cccc(NC(=O)OC(C)(C)C)c1)C(C)C.

What is the InChIKey of tert-butyl N-[3-[[[1-[[(2S)-1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]methyl]phenyl]carbamate?

The InChIKey is VJTYLZJLPALXST-YECCTVMASA-N. The full InChI is InChI=1S/C53H81N7O8S/c1-15-35(6)46(59(12)51(64)44(33(2)3)57-49(63)45(34(4)5)58(11)32-38-23-19-24-39(29-38)55-52(65)68-53(8,9)10)42(66-13)31-43(61)60-27-20-25-41(60)47(67-14)36(7)48(62)56-40(50-54-26-28-69-50)30-37-21-17-16-18-22-37/h16-19,21-24,26,28-29,33-36,40-42,44-47H,15,20,25,27,30-32H2,1-14H3,(H,55,65)(H,56,62)(H,57,63)/t35?,36?,40?,41?,42?,44-,45?,46?,47?/m0/s1.

What are the key properties of tert-butyl N-[3-[[[1-[[(2S)-1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]methyl]phenyl]carbamate?

tert-butyl N-[3-[[[1-[[(2S)-1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]methyl]phenyl]carbamate has a molecular weight of 976.34 g/mol, XLogP of 8.11, 24 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[[1-[[(2S)-1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]methyl]phenyl]carbamate is sourced from PubChem (CID 144736719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).