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]sulfanylbutanedioic acid

C73H118N4O12S — CID 88860993

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]sulfanylbutanedioic acid
SMILESC=C(C)C(=O)OCCCC(CC)(CC)C(=O)NC1=N/C(=C\c2[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/C73H118N4O12S/c1-25-72(26-2,31-29-33-87-63(82)43(9)10)66(85)76-60-56(64(83)88-58-46(68(13,14)15)35-44(11)36-47(58)69(16,17)18)54(41(5)6)50(74-60)39-51-55(42(7)8)57(65(84)89-59-48(70(19,20)21)37-45(12)38-49(59)71(22,23)24)61(75-51)77-67(86)73(27-3,28-4)32-30-34-90-52(62(80)81)40-53(78)79/h39,41-42,44-49,52,58-59,75H,9,25-38,40H2,1-8,10-24H3,(H,77,86)(H,78,79)(H,80,81)(H,74,76,85)/b50-39-
InChIKeyAONQQWPLTZSXNY-NCWJXMJBSA-N
MW1275.83 g/mol
LogP16.80
Rot. Bonds27

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]sulfanylbutanedioic 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]sulfanylbutanedioic acid (PubChem CID 88860993) 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]sulfanylbutanedioic 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]sulfanylbutanedioic acid
PubChem CID88860993
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]sulfanylbutanedioic acid
SMILESC=C(C)C(=O)OCCCC(CC)(CC)C(=O)NC1=N/C(=C\c2[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/C73H118N4O12S/c1-25-72(26-2,31-29-33-87-63(82)43(9)10)66(85)76-60-56(64(83)88-58-46(68(13,14)15)35-44(11)36-47(58)69(16,17)18)54(41(5)6)50(74-60)39-51-55(42(7)8)57(65(84)89-59-48(70(19,20)21)37-45(12)38-49(59)71(22,23)24)61(75-51)77-67(86)73(27-3,28-4)32-30-34-90-52(62(80)81)40-53(78)79/h39,41-42,44-49,52,58-59,75H,9,25-38,40H2,1-8,10-24H3,(H,77,86)(H,78,79)(H,80,81)(H,74,76,85)/b50-39-
InChIKeyAONQQWPLTZSXNY-NCWJXMJBSA-N
XLogP16.80
TPSA239.85 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001275.83
LogP ≤ 516.80
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-[(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]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-[(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]sulfanylbutanedioic 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]sulfanylbutanedioic acid (CID 88860993) 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]sulfanylbutanedioic 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]sulfanylbutanedioic 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]sulfanylbutanedioic 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(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-[(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]sulfanylbutanedioic acid?
The InChIKey is AONQQWPLTZSXNY-NCWJXMJBSA-N. The full InChI is InChI=1S/C73H118N4O12S/c1-25-72(26-2,31-29-33-87-63(82)43(9)10)66(85)76-60-56(64(83)88-58-46(68(13,14)15)35-44(11)36-47(58)69(16,17)18)54(41(5)6)50(74-60)39-51-55(42(7)8)57(65(84)89-59-48(70(19,20)21)37-45(12)38-49(59)71(22,23)24)61(75-51)77-67(86)73(27-3,28-4)32-30-34-90-52(62(80)81)40-53(78)79/h39,41-42,44-49,52,58-59,75H,9,25-38,40H2,1-8,10-24H3,(H,77,86)(H,78,79)(H,80,81)(H,74,76,85)/b50-39-.
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]sulfanylbutanedioic 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]sulfanylbutanedioic acid has a molecular weight of 1275.83 g/mol, XLogP of 16.80, 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-[(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]sulfanylbutanedioic acid is sourced from PubChem (CID 88860993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).