tert-butyl 2-[[(2R,3R)-3-methoxy-3-[(1S,3S,5S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate

C44H73N5O8 — CID 135146239

About tert-butyl 2-[[(2R,3R)-3-methoxy-3-[(1S,3S,5S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate

tert-butyl 2-[[(2R,3R)-3-methoxy-3-[(1S,3S,5S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate (PubChem CID 135146239) has the molecular formula C44H73N5O8 and a molecular weight of 800.10 g/mol. Its IUPAC name is tert-butyl 2-[[(2R,3R)-3-methoxy-3-[(1S,3S,5S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[(2R,3R)-3-methoxy-3-[(1S,3S,5S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
• PubChem CID: 135146239
• Molecular Formula: C44H73N5O8
• Molecular Weight: 800.10 g/mol
• Exact Mass: 799.55
• IUPAC Name: tert-butyl 2-[[(2R,3R)-3-methoxy-3-[(1S,3S,5S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1[C@H]2C[C@H]2C[C@H]1[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)OC)N(C)C(=O)C(NC(=O)C(NC)C(C)C)C(C)C
• InChI: InChI=1S/C44H73N5O8/c1-15-27(6)38(48(12)42(53)37(26(4)5)47-41(52)36(45-11)25(2)3)34(55-13)24-35(50)49-32-22-30(32)23-33(49)39(56-14)28(7)40(51)46-31(43(54)57-44(8,9)10)21-29-19-17-16-18-20-29/h16-20,25-28,30-34,36-39,45H,15,21-24H2,1-14H3,(H,46,51)(H,47,52)/t27-,28+,30-,31?,32-,33-,34+,36?,37?,38-,39+/m0/s1
• InChIKey: LVSBOFWVPYRYRA-WCESIAHXSA-N
• XLogP: 4.36
• TPSA: 155.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	800.10
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2R,3R)-3-methoxy-3-[(1S,3S,5S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[(2R,3R)-3-methoxy-3-[(1S,3S,5S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate (CID 135146239) is tert-butyl 2-[[(2R,3R)-3-methoxy-3-[(1S,3S,5S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[(2R,3R)-3-methoxy-3-[(1S,3S,5S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[(2R,3R)-3-methoxy-3-[(1S,3S,5S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1[C@H]2C[C@H]2C[C@H]1[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)OC)N(C)C(=O)C(NC(=O)C(NC)C(C)C)C(C)C.

What is the InChIKey of tert-butyl 2-[[(2R,3R)-3-methoxy-3-[(1S,3S,5S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate?

The InChIKey is LVSBOFWVPYRYRA-WCESIAHXSA-N. The full InChI is InChI=1S/C44H73N5O8/c1-15-27(6)38(48(12)42(53)37(26(4)5)47-41(52)36(45-11)25(2)3)34(55-13)24-35(50)49-32-22-30(32)23-33(49)39(56-14)28(7)40(51)46-31(43(54)57-44(8,9)10)21-29-19-17-16-18-20-29/h16-20,25-28,30-34,36-39,45H,15,21-24H2,1-14H3,(H,46,51)(H,47,52)/t27-,28+,30-,31?,32-,33-,34+,36?,37?,38-,39+/m0/s1.

What are the key properties of tert-butyl 2-[[(2R,3R)-3-methoxy-3-[(1S,3S,5S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[(2R,3R)-3-methoxy-3-[(1S,3S,5S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate has a molecular weight of 800.10 g/mol, XLogP of 4.36, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[(2R,3R)-3-methoxy-3-[(1S,3S,5S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 135146239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).