tert-butyl N-[(2R)-1-bis(prop-2-enoxy)phosphoryloxy-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butan-2-yl]carbamate

C32H47N2O7P — CID 66672919

IUPACtert-butyl N-[(2R)-1-bis(prop-2-enoxy)phosphoryloxy-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butan-2-yl]carbamate
SMILESC=CCOP(=O)(OCC=C)OC[C@@](C)(CCc1ccc(C(=O)CCCCc2ccccc2)n1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C32H47N2O7P/c1-8-23-38-42(37,39-24-9-2)40-25-32(6,33-30(36)41-31(3,4)5)22-21-27-19-20-28(34(27)7)29(35)18-14-13-17-26-15-11-10-12-16-26/h8-12,15-16,19-20H,1-2,13-14,17-18,21-25H2,3-7H3,(H,33,36)/t32-/m1/s1
InChIKeyJGNAQKBFPVXIHP-JGCGQSQUSA-N
MW602.71 g/mol
LogP7.37
Rot. Bonds19

About tert-butyl N-[(2R)-1-bis(prop-2-enoxy)phosphoryloxy-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butan-2-yl]carbamate

tert-butyl N-[(2R)-1-bis(prop-2-enoxy)phosphoryloxy-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butan-2-yl]carbamate (PubChem CID 66672919) has the molecular formula C32H47N2O7P and a molecular weight of 602.71 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-bis(prop-2-enoxy)phosphoryloxy-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-bis(prop-2-enoxy)phosphoryloxy-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butan-2-yl]carbamate
PubChem CID66672919
Molecular FormulaC32H47N2O7P
Molecular Weight602.71 g/mol
Exact Mass602.31
IUPAC Nametert-butyl N-[(2R)-1-bis(prop-2-enoxy)phosphoryloxy-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butan-2-yl]carbamate
SMILESC=CCOP(=O)(OCC=C)OC[C@@](C)(CCc1ccc(C(=O)CCCCc2ccccc2)n1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C32H47N2O7P/c1-8-23-38-42(37,39-24-9-2)40-25-32(6,33-30(36)41-31(3,4)5)22-21-27-19-20-28(34(27)7)29(35)18-14-13-17-26-15-11-10-12-16-26/h8-12,15-16,19-20H,1-2,13-14,17-18,21-25H2,3-7H3,(H,33,36)/t32-/m1/s1
InChIKeyJGNAQKBFPVXIHP-JGCGQSQUSA-N
XLogP7.37
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.71
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-5-phenylpentan-1-one
CID 11359833
tert-butyl 3-amino-2-formyl-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butanoate
CID 174479775
1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-(3-methylphenyl)pentan-1-one
CID 11993068
[2-amino-4-[5-[4-(3,5-dimethylphenyl)butanoyl]-1-methylpyrrol-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 66672908
[2-amino-4-[1-ethyl-5-(4-phenylbutanoyl)pyrrol-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 10173336
tert-butyl N-[(2S)-5-phenylpentan-2-yl]carbamate
CID 174720496
tert-butyl N-(3-carbamoyl-1-phenylhept-6-en-3-yl)carbamate
CID 57169156
[(2R)-2-acetamido-2-methyl-4-[1-methyl-5-(5-phenylpent-1-ynyl)pyrrol-2-yl]butyl] acetate
CID 66672612
2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acid
CID 22284629
(5Z)-1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-ethenylocta-5,7-dien-1-one
CID 143620304
[(2-methylpropan-2-yl)oxycarbonylamino] 4-phenylbutanoate
CID 121415285
tert-butyl N-(5-phenylpentoxy)carbamate
CID 11536449

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-bis(prop-2-enoxy)phosphoryloxy-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-bis(prop-2-enoxy)phosphoryloxy-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butan-2-yl]carbamate (CID 66672919) is tert-butyl N-[(2R)-1-bis(prop-2-enoxy)phosphoryloxy-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-bis(prop-2-enoxy)phosphoryloxy-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-bis(prop-2-enoxy)phosphoryloxy-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butan-2-yl]carbamate is C=CCOP(=O)(OCC=C)OC[C@@](C)(CCc1ccc(C(=O)CCCCc2ccccc2)n1C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-bis(prop-2-enoxy)phosphoryloxy-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butan-2-yl]carbamate?
The InChIKey is JGNAQKBFPVXIHP-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H47N2O7P/c1-8-23-38-42(37,39-24-9-2)40-25-32(6,33-30(36)41-31(3,4)5)22-21-27-19-20-28(34(27)7)29(35)18-14-13-17-26-15-11-10-12-16-26/h8-12,15-16,19-20H,1-2,13-14,17-18,21-25H2,3-7H3,(H,33,36)/t32-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-bis(prop-2-enoxy)phosphoryloxy-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butan-2-yl]carbamate?
tert-butyl N-[(2R)-1-bis(prop-2-enoxy)phosphoryloxy-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butan-2-yl]carbamate has a molecular weight of 602.71 g/mol, XLogP of 7.37, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-bis(prop-2-enoxy)phosphoryloxy-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butan-2-yl]carbamate is sourced from PubChem (CID 66672919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).