N-[(2S)-4-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]amino]-3-oxopropyl]phenyl]-3-oxobutan-2-yl]-5,5-dimethyl-4-oxohexanamide

C37H54N2O7 — CID 160554807

IUPACN-[(2S)-4-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]amino]-3-oxopropyl]phenyl]-3-oxobutan-2-yl]-5,5-dimethyl-4-oxohexanamide
SMILESCO[C@@H]1[C@H](NC(=O)CCc2ccc(CC(=O)[C@H](C)NC(=O)CCC(=O)C(C)(C)C)cc2)CC[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C37H54N2O7/c1-23(2)9-16-30-36(7,46-30)34-33(44-8)27(19-20-37(34)22-45-37)39-32(43)17-14-25-10-12-26(13-11-25)21-28(40)24(3)38-31(42)18-15-29(41)35(4,5)6/h9-13,24,27,30,33-34H,14-22H2,1-8H3,(H,38,42)(H,39,43)/t24-,27+,30+,33+,34+,36+,37-/m0/s1
InChIKeyZPXJIZTZANSSHH-FOFSJMFRSA-N
MW638.85 g/mol
LogP4.82
Rot. Bonds15

About N-[(2S)-4-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]amino]-3-oxopropyl]phenyl]-3-oxobutan-2-yl]-5,5-dimethyl-4-oxohexanamide

N-[(2S)-4-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]amino]-3-oxopropyl]phenyl]-3-oxobutan-2-yl]-5,5-dimethyl-4-oxohexanamide (PubChem CID 160554807) has the molecular formula C37H54N2O7 and a molecular weight of 638.85 g/mol. Its IUPAC name is N-[(2S)-4-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]amino]-3-oxopropyl]phenyl]-3-oxobutan-2-yl]-5,5-dimethyl-4-oxohexanamide.

Molecular Properties

Compound NameN-[(2S)-4-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]amino]-3-oxopropyl]phenyl]-3-oxobutan-2-yl]-5,5-dimethyl-4-oxohexanamide
PubChem CID160554807
Molecular FormulaC37H54N2O7
Molecular Weight638.85 g/mol
Exact Mass638.39
IUPAC NameN-[(2S)-4-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]amino]-3-oxopropyl]phenyl]-3-oxobutan-2-yl]-5,5-dimethyl-4-oxohexanamide
SMILESCO[C@@H]1[C@H](NC(=O)CCc2ccc(CC(=O)[C@H](C)NC(=O)CCC(=O)C(C)(C)C)cc2)CC[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C37H54N2O7/c1-23(2)9-16-30-36(7,46-30)34-33(44-8)27(19-20-37(34)22-45-37)39-32(43)17-14-25-10-12-26(13-11-25)21-28(40)24(3)38-31(42)18-15-29(41)35(4,5)6/h9-13,24,27,30,33-34H,14-22H2,1-8H3,(H,38,42)(H,39,43)/t24-,27+,30+,33+,34+,36+,37-/m0/s1
InChIKeyZPXJIZTZANSSHH-FOFSJMFRSA-N
XLogP4.82
TPSA126.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.85
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]amino]-3-oxopropyl]phenyl]-3-oxobutan-2-yl]-5,5-dimethyl-4-oxohexanamide?
The IUPAC name of N-[(2S)-4-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]amino]-3-oxopropyl]phenyl]-3-oxobutan-2-yl]-5,5-dimethyl-4-oxohexanamide (CID 160554807) is N-[(2S)-4-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]amino]-3-oxopropyl]phenyl]-3-oxobutan-2-yl]-5,5-dimethyl-4-oxohexanamide.
What is the SMILES notation for N-[(2S)-4-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]amino]-3-oxopropyl]phenyl]-3-oxobutan-2-yl]-5,5-dimethyl-4-oxohexanamide?
The canonical SMILES for N-[(2S)-4-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]amino]-3-oxopropyl]phenyl]-3-oxobutan-2-yl]-5,5-dimethyl-4-oxohexanamide is CO[C@@H]1[C@H](NC(=O)CCc2ccc(CC(=O)[C@H](C)NC(=O)CCC(=O)C(C)(C)C)cc2)CC[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1CC=C(C)C.
What is the InChIKey of N-[(2S)-4-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]amino]-3-oxopropyl]phenyl]-3-oxobutan-2-yl]-5,5-dimethyl-4-oxohexanamide?
The InChIKey is ZPXJIZTZANSSHH-FOFSJMFRSA-N. The full InChI is InChI=1S/C37H54N2O7/c1-23(2)9-16-30-36(7,46-30)34-33(44-8)27(19-20-37(34)22-45-37)39-32(43)17-14-25-10-12-26(13-11-25)21-28(40)24(3)38-31(42)18-15-29(41)35(4,5)6/h9-13,24,27,30,33-34H,14-22H2,1-8H3,(H,38,42)(H,39,43)/t24-,27+,30+,33+,34+,36+,37-/m0/s1.
What are the key properties of N-[(2S)-4-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]amino]-3-oxopropyl]phenyl]-3-oxobutan-2-yl]-5,5-dimethyl-4-oxohexanamide?
N-[(2S)-4-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]amino]-3-oxopropyl]phenyl]-3-oxobutan-2-yl]-5,5-dimethyl-4-oxohexanamide has a molecular weight of 638.85 g/mol, XLogP of 4.82, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]amino]-3-oxopropyl]phenyl]-3-oxobutan-2-yl]-5,5-dimethyl-4-oxohexanamide is sourced from PubChem (CID 160554807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).