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

C34H57NO7 — CID 58311110

IUPACtert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-6-cyclopropyl-4-hydroxy-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(O)C(=O)CC1CC1)C2(C)C
InChIInChI=1S/C34H57NO7/c1-9-10-11-12-13-16-41-22(3)24(19-28(38)42-33(4,5)6)32(40)35-20-25-29(34(25,7)8)30(35)26(36)17-21(2)31(39)27(37)18-23-14-15-23/h21-25,29-31,39H,9-20H2,1-8H3/t21-,22+,24+,25+,29+,30-,31?/m1/s1
InChIKeyWBNMCBWRVNHGMK-QJKVAHISSA-N
MW591.83 g/mol
LogP5.52
Rot. Bonds18

About tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-6-cyclopropyl-4-hydroxy-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)-6-cyclopropyl-4-hydroxy-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate (PubChem CID 58311110) has the molecular formula C34H57NO7 and a molecular weight of 591.83 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-6-cyclopropyl-4-hydroxy-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)-6-cyclopropyl-4-hydroxy-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate
PubChem CID58311110
Molecular FormulaC34H57NO7
Molecular Weight591.83 g/mol
Exact Mass591.41
IUPAC Nametert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-6-cyclopropyl-4-hydroxy-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(O)C(=O)CC1CC1)C2(C)C
InChIInChI=1S/C34H57NO7/c1-9-10-11-12-13-16-41-22(3)24(19-28(38)42-33(4,5)6)32(40)35-20-25-29(34(25,7)8)30(35)26(36)17-21(2)31(39)27(37)18-23-14-15-23/h21-25,29-31,39H,9-20H2,1-8H3/t21-,22+,24+,25+,29+,30-,31?/m1/s1
InChIKeyWBNMCBWRVNHGMK-QJKVAHISSA-N
XLogP5.52
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.83
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-6-cyclopropyl-4-hydroxy-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)-6-cyclopropyl-4-hydroxy-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)-6-cyclopropyl-4-hydroxy-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate (CID 58311110) is tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-6-cyclopropyl-4-hydroxy-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)-6-cyclopropyl-4-hydroxy-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)-6-cyclopropyl-4-hydroxy-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(O)C(=O)CC1CC1)C2(C)C.
What is the InChIKey of tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-6-cyclopropyl-4-hydroxy-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate?
The InChIKey is WBNMCBWRVNHGMK-QJKVAHISSA-N. The full InChI is InChI=1S/C34H57NO7/c1-9-10-11-12-13-16-41-22(3)24(19-28(38)42-33(4,5)6)32(40)35-20-25-29(34(25,7)8)30(35)26(36)17-21(2)31(39)27(37)18-23-14-15-23/h21-25,29-31,39H,9-20H2,1-8H3/t21-,22+,24+,25+,29+,30-,31?/m1/s1.
What are the key properties of tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-6-cyclopropyl-4-hydroxy-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)-6-cyclopropyl-4-hydroxy-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate has a molecular weight of 591.83 g/mol, XLogP of 5.52, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-6-cyclopropyl-4-hydroxy-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate is sourced from PubChem (CID 58311110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).