2-[4-[[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[(Z)-[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[2,2-diethyl-5-(2-methylprop-2-enoyloxy)pentanoyl]amino]-3-propan-2-ylpyrrol-2-ylidene]methyl]-4-propan-2-yl-1H-pyrrol-2-yl]carbamoyl]-4-ethylhexyl]sulfanyl-3-formyloxypropanoic acid

C73H118N4O12S — CID 88916583

IUPAC2-[4-[[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[(Z)-[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[2,2-diethyl-5-(2-methylprop-2-enoyloxy)pentanoyl]amino]-3-propan-2-ylpyrrol-2-ylidene]methyl]-4-propan-2-yl-1H-pyrrol-2-yl]carbamoyl]-4-ethylhexyl]sulfanyl-3-formyloxypropanoic acid
SMILESC=C(C)C(=O)OCCCC(CC)(CC)C(=O)NC1=N/C(=C\c2[nH]c(NC(=O)C(CC)(CC)CCCSC(COC=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/C73H118N4O12S/c1-25-72(26-2,31-29-33-87-63(81)44(9)10)66(84)76-60-56(64(82)88-58-47(68(13,14)15)35-45(11)36-48(58)69(16,17)18)54(42(5)6)51(74-60)39-52-55(43(7)8)57(65(83)89-59-49(70(19,20)21)37-46(12)38-50(59)71(22,23)24)61(75-52)77-67(85)73(27-3,28-4)32-30-34-90-53(62(79)80)40-86-41-78/h39,41-43,45-50,53,58-59,75H,9,25-38,40H2,1-8,10-24H3,(H,77,85)(H,79,80)(H,74,76,84)/b51-39-
InChIKeyZZDQMQXEQOTOPI-QIWUHFJCSA-N
MW1275.83 g/mol
LogP16.50
Rot. Bonds28

About 2-[4-[[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[(Z)-[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[2,2-diethyl-5-(2-methylprop-2-enoyloxy)pentanoyl]amino]-3-propan-2-ylpyrrol-2-ylidene]methyl]-4-propan-2-yl-1H-pyrrol-2-yl]carbamoyl]-4-ethylhexyl]sulfanyl-3-formyloxypropanoic acid

2-[4-[[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[(Z)-[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[2,2-diethyl-5-(2-methylprop-2-enoyloxy)pentanoyl]amino]-3-propan-2-ylpyrrol-2-ylidene]methyl]-4-propan-2-yl-1H-pyrrol-2-yl]carbamoyl]-4-ethylhexyl]sulfanyl-3-formyloxypropanoic acid (PubChem CID 88916583) has the molecular formula C73H118N4O12S and a molecular weight of 1275.83 g/mol. Its IUPAC name is 2-[4-[[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[(Z)-[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[2,2-diethyl-5-(2-methylprop-2-enoyloxy)pentanoyl]amino]-3-propan-2-ylpyrrol-2-ylidene]methyl]-4-propan-2-yl-1H-pyrrol-2-yl]carbamoyl]-4-ethylhexyl]sulfanyl-3-formyloxypropanoic acid.

Molecular Properties

Compound Name2-[4-[[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[(Z)-[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[2,2-diethyl-5-(2-methylprop-2-enoyloxy)pentanoyl]amino]-3-propan-2-ylpyrrol-2-ylidene]methyl]-4-propan-2-yl-1H-pyrrol-2-yl]carbamoyl]-4-ethylhexyl]sulfanyl-3-formyloxypropanoic acid
PubChem CID88916583
Molecular FormulaC73H118N4O12S
Molecular Weight1275.83 g/mol
Exact Mass1274.85
IUPAC Name2-[4-[[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[(Z)-[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[2,2-diethyl-5-(2-methylprop-2-enoyloxy)pentanoyl]amino]-3-propan-2-ylpyrrol-2-ylidene]methyl]-4-propan-2-yl-1H-pyrrol-2-yl]carbamoyl]-4-ethylhexyl]sulfanyl-3-formyloxypropanoic acid
SMILESC=C(C)C(=O)OCCCC(CC)(CC)C(=O)NC1=N/C(=C\c2[nH]c(NC(=O)C(CC)(CC)CCCSC(COC=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/C73H118N4O12S/c1-25-72(26-2,31-29-33-87-63(81)44(9)10)66(84)76-60-56(64(82)88-58-47(68(13,14)15)35-45(11)36-48(58)69(16,17)18)54(42(5)6)51(74-60)39-52-55(43(7)8)57(65(83)89-59-49(70(19,20)21)37-46(12)38-50(59)71(22,23)24)61(75-52)77-67(85)73(27-3,28-4)32-30-34-90-53(62(79)80)40-86-41-78/h39,41-43,45-50,53,58-59,75H,9,25-38,40H2,1-8,10-24H3,(H,77,85)(H,79,80)(H,74,76,84)/b51-39-
InChIKeyZZDQMQXEQOTOPI-QIWUHFJCSA-N
XLogP16.50
TPSA228.85 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001275.83
LogP ≤ 516.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-[(Z)-[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[2,2-diethyl-5-(2-methylprop-2-enoyloxy)pentanoyl]amino]-3-propan-2-ylpyrrol-2-ylidene]methyl]-4-propan-2-yl-1H-pyrrol-2-yl]carbamoyl]-4-ethylhexyl]sulfanyl-3-formyloxypropanoic 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-[(Z)-[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[2,2-diethyl-5-(2-methylprop-2-enoyloxy)pentanoyl]amino]-3-propan-2-ylpyrrol-2-ylidene]methyl]-4-propan-2-yl-1H-pyrrol-2-yl]carbamoyl]-4-ethylhexyl]sulfanyl-3-formyloxypropanoic acid?
The IUPAC name of 2-[4-[[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[(Z)-[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[2,2-diethyl-5-(2-methylprop-2-enoyloxy)pentanoyl]amino]-3-propan-2-ylpyrrol-2-ylidene]methyl]-4-propan-2-yl-1H-pyrrol-2-yl]carbamoyl]-4-ethylhexyl]sulfanyl-3-formyloxypropanoic acid (CID 88916583) is 2-[4-[[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[(Z)-[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[2,2-diethyl-5-(2-methylprop-2-enoyloxy)pentanoyl]amino]-3-propan-2-ylpyrrol-2-ylidene]methyl]-4-propan-2-yl-1H-pyrrol-2-yl]carbamoyl]-4-ethylhexyl]sulfanyl-3-formyloxypropanoic acid.
What is the SMILES notation for 2-[4-[[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[(Z)-[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[2,2-diethyl-5-(2-methylprop-2-enoyloxy)pentanoyl]amino]-3-propan-2-ylpyrrol-2-ylidene]methyl]-4-propan-2-yl-1H-pyrrol-2-yl]carbamoyl]-4-ethylhexyl]sulfanyl-3-formyloxypropanoic acid?
The canonical SMILES for 2-[4-[[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[(Z)-[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[2,2-diethyl-5-(2-methylprop-2-enoyloxy)pentanoyl]amino]-3-propan-2-ylpyrrol-2-ylidene]methyl]-4-propan-2-yl-1H-pyrrol-2-yl]carbamoyl]-4-ethylhexyl]sulfanyl-3-formyloxypropanoic acid is C=C(C)C(=O)OCCCC(CC)(CC)C(=O)NC1=N/C(=C\c2[nH]c(NC(=O)C(CC)(CC)CCCSC(COC=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-[(Z)-[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[2,2-diethyl-5-(2-methylprop-2-enoyloxy)pentanoyl]amino]-3-propan-2-ylpyrrol-2-ylidene]methyl]-4-propan-2-yl-1H-pyrrol-2-yl]carbamoyl]-4-ethylhexyl]sulfanyl-3-formyloxypropanoic acid?
The InChIKey is ZZDQMQXEQOTOPI-QIWUHFJCSA-N. The full InChI is InChI=1S/C73H118N4O12S/c1-25-72(26-2,31-29-33-87-63(81)44(9)10)66(84)76-60-56(64(82)88-58-47(68(13,14)15)35-45(11)36-48(58)69(16,17)18)54(42(5)6)51(74-60)39-52-55(43(7)8)57(65(83)89-59-49(70(19,20)21)37-46(12)38-50(59)71(22,23)24)61(75-52)77-67(85)73(27-3,28-4)32-30-34-90-53(62(79)80)40-86-41-78/h39,41-43,45-50,53,58-59,75H,9,25-38,40H2,1-8,10-24H3,(H,77,85)(H,79,80)(H,74,76,84)/b51-39-.
What are the key properties of 2-[4-[[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[(Z)-[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[2,2-diethyl-5-(2-methylprop-2-enoyloxy)pentanoyl]amino]-3-propan-2-ylpyrrol-2-ylidene]methyl]-4-propan-2-yl-1H-pyrrol-2-yl]carbamoyl]-4-ethylhexyl]sulfanyl-3-formyloxypropanoic acid?
2-[4-[[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[(Z)-[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[2,2-diethyl-5-(2-methylprop-2-enoyloxy)pentanoyl]amino]-3-propan-2-ylpyrrol-2-ylidene]methyl]-4-propan-2-yl-1H-pyrrol-2-yl]carbamoyl]-4-ethylhexyl]sulfanyl-3-formyloxypropanoic acid has a molecular weight of 1275.83 g/mol, XLogP of 16.50, 28 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[(Z)-[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[2,2-diethyl-5-(2-methylprop-2-enoyloxy)pentanoyl]amino]-3-propan-2-ylpyrrol-2-ylidene]methyl]-4-propan-2-yl-1H-pyrrol-2-yl]carbamoyl]-4-ethylhexyl]sulfanyl-3-formyloxypropanoic acid is sourced from PubChem (CID 88916583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).