tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-4-acetyloxy-6-cyclopropyl-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate

C36H59NO8 — CID 58311294

IUPACtert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-4-acetyloxy-6-cyclopropyl-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate
SMILESCCCCCCCO[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)C[C@@H](C)C(OC(C)=O)C(=O)CC1CC1)C2(C)C
InChIInChI=1S/C36H59NO8/c1-10-11-12-13-14-17-43-23(3)26(20-30(41)45-35(5,6)7)34(42)37-21-27-31(36(27,8)9)32(37)28(39)18-22(2)33(44-24(4)38)29(40)19-25-15-16-25/h22-23,25-27,31-33H,10-21H2,1-9H3/t22-,23+,26+,27+,31+,32-,33?/m1/s1
InChIKeyQILBLVOVEYAXCE-OYLCQGFWSA-N
MW633.87 g/mol
LogP6.09
Rot. Bonds19

About tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-4-acetyloxy-6-cyclopropyl-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate

tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-4-acetyloxy-6-cyclopropyl-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate (PubChem CID 58311294) has the molecular formula C36H59NO8 and a molecular weight of 633.87 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-4-acetyloxy-6-cyclopropyl-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-4-acetyloxy-6-cyclopropyl-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate
PubChem CID58311294
Molecular FormulaC36H59NO8
Molecular Weight633.87 g/mol
Exact Mass633.42
IUPAC Nametert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-4-acetyloxy-6-cyclopropyl-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate
SMILESCCCCCCCO[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)C[C@@H](C)C(OC(C)=O)C(=O)CC1CC1)C2(C)C
InChIInChI=1S/C36H59NO8/c1-10-11-12-13-14-17-43-23(3)26(20-30(41)45-35(5,6)7)34(42)37-21-27-31(36(27,8)9)32(37)28(39)18-22(2)33(44-24(4)38)29(40)19-25-15-16-25/h22-23,25-27,31-33H,10-21H2,1-9H3/t22-,23+,26+,27+,31+,32-,33?/m1/s1
InChIKeyQILBLVOVEYAXCE-OYLCQGFWSA-N
XLogP6.09
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.87
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-4-acetyloxy-6-cyclopropyl-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-4-acetyloxy-6-cyclopropyl-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate?
The IUPAC name of tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-4-acetyloxy-6-cyclopropyl-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate (CID 58311294) is tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-4-acetyloxy-6-cyclopropyl-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate.
What is the SMILES notation for tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-4-acetyloxy-6-cyclopropyl-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate?
The canonical SMILES for tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-4-acetyloxy-6-cyclopropyl-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate is CCCCCCCO[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)C[C@@H](C)C(OC(C)=O)C(=O)CC1CC1)C2(C)C.
What is the InChIKey of tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-4-acetyloxy-6-cyclopropyl-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate?
The InChIKey is QILBLVOVEYAXCE-OYLCQGFWSA-N. The full InChI is InChI=1S/C36H59NO8/c1-10-11-12-13-14-17-43-23(3)26(20-30(41)45-35(5,6)7)34(42)37-21-27-31(36(27,8)9)32(37)28(39)18-22(2)33(44-24(4)38)29(40)19-25-15-16-25/h22-23,25-27,31-33H,10-21H2,1-9H3/t22-,23+,26+,27+,31+,32-,33?/m1/s1.
What are the key properties of tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-4-acetyloxy-6-cyclopropyl-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate?
tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-4-acetyloxy-6-cyclopropyl-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate has a molecular weight of 633.87 g/mol, XLogP of 6.09, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-4-acetyloxy-6-cyclopropyl-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate is sourced from PubChem (CID 58311294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).