[3-methyl-2-(2-prop-2-enylphenyl)pent-4-enyl] N-[1-[(5S,8S)-8-[[(3S)-2-[(2S)-butan-2-yl]oxy-1-(cyclopropylamino)-1-oxohexan-3-yl]carbamoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C48H67N5O7 — CID 143418777

About [3-methyl-2-(2-prop-2-enylphenyl)pent-4-enyl] N-[1-[(5S,8S)-8-[[(3S)-2-[(2S)-butan-2-yl]oxy-1-(cyclopropylamino)-1-oxohexan-3-yl]carbamoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

[3-methyl-2-(2-prop-2-enylphenyl)pent-4-enyl] N-[1-[(5S,8S)-8-[[(3S)-2-[(2S)-butan-2-yl]oxy-1-(cyclopropylamino)-1-oxohexan-3-yl]carbamoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 143418777) has the molecular formula C48H67N5O7 and a molecular weight of 826.09 g/mol. Its IUPAC name is [3-methyl-2-(2-prop-2-enylphenyl)pent-4-enyl] N-[1-[(5S,8S)-8-[[(3S)-2-[(2S)-butan-2-yl]oxy-1-(cyclopropylamino)-1-oxohexan-3-yl]carbamoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [3-methyl-2-(2-prop-2-enylphenyl)pent-4-enyl] N-[1-[(5S,8S)-8-[[(3S)-2-[(2S)-butan-2-yl]oxy-1-(cyclopropylamino)-1-oxohexan-3-yl]carbamoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 143418777
• Molecular Formula: C48H67N5O7
• Molecular Weight: 826.09 g/mol
• Exact Mass: 825.50
• IUPAC Name: [3-methyl-2-(2-prop-2-enylphenyl)pent-4-enyl] N-[1-[(5S,8S)-8-[[(3S)-2-[(2S)-butan-2-yl]oxy-1-(cyclopropylamino)-1-oxohexan-3-yl]carbamoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CCc1ccccc1C(COC(=O)NC(C(=O)N1C[C@@]2(CC(c3ccccc3)=NO2)C[C@H]1C(=O)N[C@@H](CCC)C(O[C@@H](C)CC)C(=O)NC1CC1)C(C)(C)C)C(C)C=C
• InChI: InChI=1S/C48H67N5O7/c1-10-19-33-21-17-18-24-36(33)37(31(5)12-3)29-58-46(57)51-42(47(7,8)9)45(56)53-30-48(27-39(52-60-48)34-22-15-14-16-23-34)28-40(53)43(54)50-38(20-11-2)41(59-32(6)13-4)44(55)49-35-25-26-35/h10,12,14-18,21-24,31-32,35,37-38,40-42H,1,3,11,13,19-20,25-30H2,2,4-9H3,(H,49,55)(H,50,54)(H,51,57)/t31?,32-,37?,38-,40-,41?,42?,48+/m0/s1
• InChIKey: KLWPPSUEHXGEQY-DNVCDAHMSA-N
• XLogP: 7.37
• TPSA: 147.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.09
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-(2-prop-2-enylphenyl)pent-4-enyl] N-[1-[(5S,8S)-8-[[(3S)-2-[(2S)-butan-2-yl]oxy-1-(cyclopropylamino)-1-oxohexan-3-yl]carbamoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of [3-methyl-2-(2-prop-2-enylphenyl)pent-4-enyl] N-[1-[(5S,8S)-8-[[(3S)-2-[(2S)-butan-2-yl]oxy-1-(cyclopropylamino)-1-oxohexan-3-yl]carbamoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 143418777) is [3-methyl-2-(2-prop-2-enylphenyl)pent-4-enyl] N-[1-[(5S,8S)-8-[[(3S)-2-[(2S)-butan-2-yl]oxy-1-(cyclopropylamino)-1-oxohexan-3-yl]carbamoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for [3-methyl-2-(2-prop-2-enylphenyl)pent-4-enyl] N-[1-[(5S,8S)-8-[[(3S)-2-[(2S)-butan-2-yl]oxy-1-(cyclopropylamino)-1-oxohexan-3-yl]carbamoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for [3-methyl-2-(2-prop-2-enylphenyl)pent-4-enyl] N-[1-[(5S,8S)-8-[[(3S)-2-[(2S)-butan-2-yl]oxy-1-(cyclopropylamino)-1-oxohexan-3-yl]carbamoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CCc1ccccc1C(COC(=O)NC(C(=O)N1C[C@@]2(CC(c3ccccc3)=NO2)C[C@H]1C(=O)N[C@@H](CCC)C(O[C@@H](C)CC)C(=O)NC1CC1)C(C)(C)C)C(C)C=C.

What is the InChIKey of [3-methyl-2-(2-prop-2-enylphenyl)pent-4-enyl] N-[1-[(5S,8S)-8-[[(3S)-2-[(2S)-butan-2-yl]oxy-1-(cyclopropylamino)-1-oxohexan-3-yl]carbamoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is KLWPPSUEHXGEQY-DNVCDAHMSA-N. The full InChI is InChI=1S/C48H67N5O7/c1-10-19-33-21-17-18-24-36(33)37(31(5)12-3)29-58-46(57)51-42(47(7,8)9)45(56)53-30-48(27-39(52-60-48)34-22-15-14-16-23-34)28-40(53)43(54)50-38(20-11-2)41(59-32(6)13-4)44(55)49-35-25-26-35/h10,12,14-18,21-24,31-32,35,37-38,40-42H,1,3,11,13,19-20,25-30H2,2,4-9H3,(H,49,55)(H,50,54)(H,51,57)/t31?,32-,37?,38-,40-,41?,42?,48+/m0/s1.

What are the key properties of [3-methyl-2-(2-prop-2-enylphenyl)pent-4-enyl] N-[1-[(5S,8S)-8-[[(3S)-2-[(2S)-butan-2-yl]oxy-1-(cyclopropylamino)-1-oxohexan-3-yl]carbamoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

[3-methyl-2-(2-prop-2-enylphenyl)pent-4-enyl] N-[1-[(5S,8S)-8-[[(3S)-2-[(2S)-butan-2-yl]oxy-1-(cyclopropylamino)-1-oxohexan-3-yl]carbamoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 826.09 g/mol, XLogP of 7.37, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-2-(2-prop-2-enylphenyl)pent-4-enyl] N-[1-[(5S,8S)-8-[[(3S)-2-[(2S)-butan-2-yl]oxy-1-(cyclopropylamino)-1-oxohexan-3-yl]carbamoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 143418777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).