3-methylbutan-2-yl (3S)-3-cyclohexyl-4-[(2S)-6,6-dimethyl-2-[3-(2-oxopropanoyl)hept-6-enoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate

C32H49NO6 — CID 58262657

IUPAC3-methylbutan-2-yl (3S)-3-cyclohexyl-4-[(2S)-6,6-dimethyl-2-[3-(2-oxopropanoyl)hept-6-enoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate
SMILESC=CCCC(CC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](CC(=O)OC(C)C(C)C)C1CCCCC1)C2(C)C)C(=O)C(C)=O
InChIInChI=1S/C32H49NO6/c1-8-9-13-23(30(37)20(4)34)16-26(35)29-28-25(32(28,6)7)18-33(29)31(38)24(22-14-11-10-12-15-22)17-27(36)39-21(5)19(2)3/h8,19,21-25,28-29H,1,9-18H2,2-7H3/t21?,23?,24-,25?,28?,29+/m0/s1
InChIKeyXABPOIQAXUJZLD-ROAHHWNBSA-N
MW543.75 g/mol
LogP5.34
Rot. Bonds14

About 3-methylbutan-2-yl (3S)-3-cyclohexyl-4-[(2S)-6,6-dimethyl-2-[3-(2-oxopropanoyl)hept-6-enoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate

3-methylbutan-2-yl (3S)-3-cyclohexyl-4-[(2S)-6,6-dimethyl-2-[3-(2-oxopropanoyl)hept-6-enoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate (PubChem CID 58262657) has the molecular formula C32H49NO6 and a molecular weight of 543.75 g/mol. Its IUPAC name is 3-methylbutan-2-yl (3S)-3-cyclohexyl-4-[(2S)-6,6-dimethyl-2-[3-(2-oxopropanoyl)hept-6-enoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate.

Molecular Properties

Compound Name3-methylbutan-2-yl (3S)-3-cyclohexyl-4-[(2S)-6,6-dimethyl-2-[3-(2-oxopropanoyl)hept-6-enoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate
PubChem CID58262657
Molecular FormulaC32H49NO6
Molecular Weight543.75 g/mol
Exact Mass543.36
IUPAC Name3-methylbutan-2-yl (3S)-3-cyclohexyl-4-[(2S)-6,6-dimethyl-2-[3-(2-oxopropanoyl)hept-6-enoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate
SMILESC=CCCC(CC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](CC(=O)OC(C)C(C)C)C1CCCCC1)C2(C)C)C(=O)C(C)=O
InChIInChI=1S/C32H49NO6/c1-8-9-13-23(30(37)20(4)34)16-26(35)29-28-25(32(28,6)7)18-33(29)31(38)24(22-14-11-10-12-15-22)17-27(36)39-21(5)19(2)3/h8,19,21-25,28-29H,1,9-18H2,2-7H3/t21?,23?,24-,25?,28?,29+/m0/s1
InChIKeyXABPOIQAXUJZLD-ROAHHWNBSA-N
XLogP5.34
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.75
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-yl (3S)-3-cyclohexyl-4-[(2S)-6,6-dimethyl-2-[3-(2-oxopropanoyl)hept-6-enoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate?
The IUPAC name of 3-methylbutan-2-yl (3S)-3-cyclohexyl-4-[(2S)-6,6-dimethyl-2-[3-(2-oxopropanoyl)hept-6-enoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate (CID 58262657) is 3-methylbutan-2-yl (3S)-3-cyclohexyl-4-[(2S)-6,6-dimethyl-2-[3-(2-oxopropanoyl)hept-6-enoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate.
What is the SMILES notation for 3-methylbutan-2-yl (3S)-3-cyclohexyl-4-[(2S)-6,6-dimethyl-2-[3-(2-oxopropanoyl)hept-6-enoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate?
The canonical SMILES for 3-methylbutan-2-yl (3S)-3-cyclohexyl-4-[(2S)-6,6-dimethyl-2-[3-(2-oxopropanoyl)hept-6-enoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate is C=CCCC(CC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](CC(=O)OC(C)C(C)C)C1CCCCC1)C2(C)C)C(=O)C(C)=O.
What is the InChIKey of 3-methylbutan-2-yl (3S)-3-cyclohexyl-4-[(2S)-6,6-dimethyl-2-[3-(2-oxopropanoyl)hept-6-enoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate?
The InChIKey is XABPOIQAXUJZLD-ROAHHWNBSA-N. The full InChI is InChI=1S/C32H49NO6/c1-8-9-13-23(30(37)20(4)34)16-26(35)29-28-25(32(28,6)7)18-33(29)31(38)24(22-14-11-10-12-15-22)17-27(36)39-21(5)19(2)3/h8,19,21-25,28-29H,1,9-18H2,2-7H3/t21?,23?,24-,25?,28?,29+/m0/s1.
What are the key properties of 3-methylbutan-2-yl (3S)-3-cyclohexyl-4-[(2S)-6,6-dimethyl-2-[3-(2-oxopropanoyl)hept-6-enoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate?
3-methylbutan-2-yl (3S)-3-cyclohexyl-4-[(2S)-6,6-dimethyl-2-[3-(2-oxopropanoyl)hept-6-enoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate has a molecular weight of 543.75 g/mol, XLogP of 5.34, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl (3S)-3-cyclohexyl-4-[(2S)-6,6-dimethyl-2-[3-(2-oxopropanoyl)hept-6-enoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate is sourced from PubChem (CID 58262657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).