2-[4-[[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[(2,2-diethyl-5-prop-2-enoyloxypentanoyl)amino]-3-propan-2-ylpyrrol-2-ylidene]methyl]-4-propan-2-yl-1H-pyrrol-2-yl]carbamoyl]-4-ethylhexyl]sulfanylbutanedioic acid

C72H116N4O12S — CID 123190861

IUPAC2-[4-[[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[(2,2-diethyl-5-prop-2-enoyloxypentanoyl)amino]-3-propan-2-ylpyrrol-2-ylidene]methyl]-4-propan-2-yl-1H-pyrrol-2-yl]carbamoyl]-4-ethylhexyl]sulfanylbutanedioic acid
SMILESC=CC(=O)OCCCC(CC)(CC)C(=O)NC1=NC(=Cc2[nH]c(NC(=O)C(CC)(CC)CCCSC(CC(=O)O)C(=O)O)c(C(=O)OC3C(C(C)(C)C)CC(C)CC3C(C)(C)C)c2C(C)C)C(C(C)C)=C1C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C
InChIInChI=1S/C72H116N4O12S/c1-24-53(79)86-33-29-31-71(25-2,26-3)65(84)75-60-56(63(82)87-58-45(67(12,13)14)35-43(10)36-46(58)68(15,16)17)54(41(6)7)49(73-60)39-50-55(42(8)9)57(64(83)88-59-47(69(18,19)20)37-44(11)38-48(59)70(21,22)23)61(74-50)76-66(85)72(27-4,28-5)32-30-34-89-51(62(80)81)40-52(77)78/h24,39,41-48,51,58-59,74H,1,25-38,40H2,2-23H3,(H,76,85)(H,77,78)(H,80,81)(H,73,75,84)
InChIKeyQBEZEUMIEZTITK-UHFFFAOYSA-N
MW1261.80 g/mol
LogP16.41
Rot. Bonds27

About 2-[4-[[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[(2,2-diethyl-5-prop-2-enoyloxypentanoyl)amino]-3-propan-2-ylpyrrol-2-ylidene]methyl]-4-propan-2-yl-1H-pyrrol-2-yl]carbamoyl]-4-ethylhexyl]sulfanylbutanedioic acid

2-[4-[[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[(2,2-diethyl-5-prop-2-enoyloxypentanoyl)amino]-3-propan-2-ylpyrrol-2-ylidene]methyl]-4-propan-2-yl-1H-pyrrol-2-yl]carbamoyl]-4-ethylhexyl]sulfanylbutanedioic acid (PubChem CID 123190861) has the molecular formula C72H116N4O12S and a molecular weight of 1261.80 g/mol. Its IUPAC name is 2-[4-[[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[(2,2-diethyl-5-prop-2-enoyloxypentanoyl)amino]-3-propan-2-ylpyrrol-2-ylidene]methyl]-4-propan-2-yl-1H-pyrrol-2-yl]carbamoyl]-4-ethylhexyl]sulfanylbutanedioic acid.

Molecular Properties

Compound Name2-[4-[[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[(2,2-diethyl-5-prop-2-enoyloxypentanoyl)amino]-3-propan-2-ylpyrrol-2-ylidene]methyl]-4-propan-2-yl-1H-pyrrol-2-yl]carbamoyl]-4-ethylhexyl]sulfanylbutanedioic acid
PubChem CID123190861
Molecular FormulaC72H116N4O12S
Molecular Weight1261.80 g/mol
Exact Mass1260.83
IUPAC Name2-[4-[[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[(2,2-diethyl-5-prop-2-enoyloxypentanoyl)amino]-3-propan-2-ylpyrrol-2-ylidene]methyl]-4-propan-2-yl-1H-pyrrol-2-yl]carbamoyl]-4-ethylhexyl]sulfanylbutanedioic acid
SMILESC=CC(=O)OCCCC(CC)(CC)C(=O)NC1=NC(=Cc2[nH]c(NC(=O)C(CC)(CC)CCCSC(CC(=O)O)C(=O)O)c(C(=O)OC3C(C(C)(C)C)CC(C)CC3C(C)(C)C)c2C(C)C)C(C(C)C)=C1C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C
InChIInChI=1S/C72H116N4O12S/c1-24-53(79)86-33-29-31-71(25-2,26-3)65(84)75-60-56(63(82)87-58-45(67(12,13)14)35-43(10)36-46(58)68(15,16)17)54(41(6)7)49(73-60)39-50-55(42(8)9)57(64(83)88-59-47(69(18,19)20)37-44(11)38-48(59)70(21,22)23)61(74-50)76-66(85)72(27-4,28-5)32-30-34-89-51(62(80)81)40-52(77)78/h24,39,41-48,51,58-59,74H,1,25-38,40H2,2-23H3,(H,76,85)(H,77,78)(H,80,81)(H,73,75,84)
InChIKeyQBEZEUMIEZTITK-UHFFFAOYSA-N
XLogP16.41
TPSA239.85 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001261.80
LogP ≤ 516.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[4-[[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[(2,2-diethyl-5-prop-2-enoyloxypentanoyl)amino]-3-propan-2-ylpyrrol-2-ylidene]methyl]-4-propan-2-yl-1H-pyrrol-2-yl]carbamoyl]-4-ethylhexyl]sulfanylbutanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[(2,2-diethyl-5-prop-2-enoyloxypentanoyl)amino]-3-propan-2-ylpyrrol-2-ylidene]methyl]-4-propan-2-yl-1H-pyrrol-2-yl]carbamoyl]-4-ethylhexyl]sulfanylbutanedioic acid?
The IUPAC name of 2-[4-[[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[(2,2-diethyl-5-prop-2-enoyloxypentanoyl)amino]-3-propan-2-ylpyrrol-2-ylidene]methyl]-4-propan-2-yl-1H-pyrrol-2-yl]carbamoyl]-4-ethylhexyl]sulfanylbutanedioic acid (CID 123190861) is 2-[4-[[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[(2,2-diethyl-5-prop-2-enoyloxypentanoyl)amino]-3-propan-2-ylpyrrol-2-ylidene]methyl]-4-propan-2-yl-1H-pyrrol-2-yl]carbamoyl]-4-ethylhexyl]sulfanylbutanedioic acid.
What is the SMILES notation for 2-[4-[[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[(2,2-diethyl-5-prop-2-enoyloxypentanoyl)amino]-3-propan-2-ylpyrrol-2-ylidene]methyl]-4-propan-2-yl-1H-pyrrol-2-yl]carbamoyl]-4-ethylhexyl]sulfanylbutanedioic acid?
The canonical SMILES for 2-[4-[[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[(2,2-diethyl-5-prop-2-enoyloxypentanoyl)amino]-3-propan-2-ylpyrrol-2-ylidene]methyl]-4-propan-2-yl-1H-pyrrol-2-yl]carbamoyl]-4-ethylhexyl]sulfanylbutanedioic acid is C=CC(=O)OCCCC(CC)(CC)C(=O)NC1=NC(=Cc2[nH]c(NC(=O)C(CC)(CC)CCCSC(CC(=O)O)C(=O)O)c(C(=O)OC3C(C(C)(C)C)CC(C)CC3C(C)(C)C)c2C(C)C)C(C(C)C)=C1C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C.
What is the InChIKey of 2-[4-[[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[(2,2-diethyl-5-prop-2-enoyloxypentanoyl)amino]-3-propan-2-ylpyrrol-2-ylidene]methyl]-4-propan-2-yl-1H-pyrrol-2-yl]carbamoyl]-4-ethylhexyl]sulfanylbutanedioic acid?
The InChIKey is QBEZEUMIEZTITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H116N4O12S/c1-24-53(79)86-33-29-31-71(25-2,26-3)65(84)75-60-56(63(82)87-58-45(67(12,13)14)35-43(10)36-46(58)68(15,16)17)54(41(6)7)49(73-60)39-50-55(42(8)9)57(64(83)88-59-47(69(18,19)20)37-44(11)38-48(59)70(21,22)23)61(74-50)76-66(85)72(27-4,28-5)32-30-34-89-51(62(80)81)40-52(77)78/h24,39,41-48,51,58-59,74H,1,25-38,40H2,2-23H3,(H,76,85)(H,77,78)(H,80,81)(H,73,75,84).
What are the key properties of 2-[4-[[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[(2,2-diethyl-5-prop-2-enoyloxypentanoyl)amino]-3-propan-2-ylpyrrol-2-ylidene]methyl]-4-propan-2-yl-1H-pyrrol-2-yl]carbamoyl]-4-ethylhexyl]sulfanylbutanedioic acid?
2-[4-[[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[(2,2-diethyl-5-prop-2-enoyloxypentanoyl)amino]-3-propan-2-ylpyrrol-2-ylidene]methyl]-4-propan-2-yl-1H-pyrrol-2-yl]carbamoyl]-4-ethylhexyl]sulfanylbutanedioic acid has a molecular weight of 1261.80 g/mol, XLogP of 16.41, 27 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[(2,2-diethyl-5-prop-2-enoyloxypentanoyl)amino]-3-propan-2-ylpyrrol-2-ylidene]methyl]-4-propan-2-yl-1H-pyrrol-2-yl]carbamoyl]-4-ethylhexyl]sulfanylbutanedioic acid is sourced from PubChem (CID 123190861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).