tert-butyl N-[3-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[[(6R)-5-methoxy-4,6-dimethyl-7-oxo-7-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]heptyl]amino]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]methyl]phenyl]carbamate

C54H85N7O8S — CID 163728762

About tert-butyl N-[3-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[[(6R)-5-methoxy-4,6-dimethyl-7-oxo-7-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]heptyl]amino]-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-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[[(6R)-5-methoxy-4,6-dimethyl-7-oxo-7-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]heptyl]amino]-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 163728762) has the molecular formula C54H85N7O8S and a molecular weight of 992.38 g/mol. Its IUPAC name is tert-butyl N-[3-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[[(6R)-5-methoxy-4,6-dimethyl-7-oxo-7-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]heptyl]amino]-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-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[[(6R)-5-methoxy-4,6-dimethyl-7-oxo-7-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]heptyl]amino]-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: 163728762
• Molecular Formula: C54H85N7O8S
• Molecular Weight: 992.38 g/mol
• Exact Mass: 991.62
• IUPAC Name: tert-butyl N-[3-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[[(6R)-5-methoxy-4,6-dimethyl-7-oxo-7-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]heptyl]amino]-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: CC[C@H](C)[C@@H]([C@@H](CC(=O)NCCCC(C)C(OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)Cc1cccc(NC(=O)OC(C)(C)C)c1)C(C)C
• InChI: InChI=1S/C54H85N7O8S/c1-16-36(6)47(61(13)52(65)45(34(2)3)59-50(64)46(35(4)5)60(12)33-40-25-20-26-41(30-40)57-53(66)69-54(9,10)11)43(67-14)32-44(62)55-27-21-22-37(7)48(68-15)38(8)49(63)58-42(51-56-28-29-70-51)31-39-23-18-17-19-24-39/h17-20,23-26,28-30,34-38,42-43,45-48H,16,21-22,27,31-33H2,1-15H3,(H,55,62)(H,57,66)(H,58,63)(H,59,64)/t36-,37?,38+,42-,43+,45-,46-,47-,48?/m0/s1
• InChIKey: KXVDIUYYOXZHBG-OGFLLYRISA-N
• XLogP: 8.65
• TPSA: 180.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.38
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[[(6R)-5-methoxy-4,6-dimethyl-7-oxo-7-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]heptyl]amino]-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-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[[(6R)-5-methoxy-4,6-dimethyl-7-oxo-7-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]heptyl]amino]-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 163728762) is tert-butyl N-[3-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[[(6R)-5-methoxy-4,6-dimethyl-7-oxo-7-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]heptyl]amino]-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-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[[(6R)-5-methoxy-4,6-dimethyl-7-oxo-7-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]heptyl]amino]-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-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[[(6R)-5-methoxy-4,6-dimethyl-7-oxo-7-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]heptyl]amino]-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 CC[C@H](C)[C@@H]([C@@H](CC(=O)NCCCC(C)C(OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](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-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[[(6R)-5-methoxy-4,6-dimethyl-7-oxo-7-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]heptyl]amino]-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 KXVDIUYYOXZHBG-OGFLLYRISA-N. The full InChI is InChI=1S/C54H85N7O8S/c1-16-36(6)47(61(13)52(65)45(34(2)3)59-50(64)46(35(4)5)60(12)33-40-25-20-26-41(30-40)57-53(66)69-54(9,10)11)43(67-14)32-44(62)55-27-21-22-37(7)48(68-15)38(8)49(63)58-42(51-56-28-29-70-51)31-39-23-18-17-19-24-39/h17-20,23-26,28-30,34-38,42-43,45-48H,16,21-22,27,31-33H2,1-15H3,(H,55,62)(H,57,66)(H,58,63)(H,59,64)/t36-,37?,38+,42-,43+,45-,46-,47-,48?/m0/s1.

What are the key properties of tert-butyl N-[3-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[[(6R)-5-methoxy-4,6-dimethyl-7-oxo-7-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]heptyl]amino]-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-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[[(6R)-5-methoxy-4,6-dimethyl-7-oxo-7-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]heptyl]amino]-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 992.38 g/mol, XLogP of 8.65, 28 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[[(6R)-5-methoxy-4,6-dimethyl-7-oxo-7-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]heptyl]amino]-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 163728762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).