2-[5-[[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]-5-ethylheptyl]butanedioic acid

C73H118N4O12 — CID 123539582

IUPAC2-[5-[[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]-5-ethylheptyl]butanedioic acid
SMILESC=CC(=O)OCCCC(CC)(CC)C(=O)NC1=NC(=Cc2[nH]c(NC(=O)C(CC)(CC)CCCCC(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/C73H118N4O12/c1-24-54(80)87-35-31-34-73(27-4,28-5)67(86)77-62-58(65(84)89-60-49(70(18,19)20)38-45(11)39-50(60)71(21,22)23)56(43(8)9)52(75-62)41-51-55(42(6)7)57(64(83)88-59-47(68(12,13)14)36-44(10)37-48(59)69(15,16)17)61(74-51)76-66(85)72(25-2,26-3)33-30-29-32-46(63(81)82)40-53(78)79/h24,41-50,59-60,74H,1,25-40H2,2-23H3,(H,76,85)(H,78,79)(H,81,82)(H,75,77,86)
InChIKeyKPGFLRYQUJAZPL-UHFFFAOYSA-N
MW1243.76 g/mol
LogP16.70
Rot. Bonds27

About 2-[5-[[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]-5-ethylheptyl]butanedioic acid

2-[5-[[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]-5-ethylheptyl]butanedioic acid (PubChem CID 123539582) has the molecular formula C73H118N4O12 and a molecular weight of 1243.76 g/mol. Its IUPAC name is 2-[5-[[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]-5-ethylheptyl]butanedioic acid.

Molecular Properties

Compound Name2-[5-[[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]-5-ethylheptyl]butanedioic acid
PubChem CID123539582
Molecular FormulaC73H118N4O12
Molecular Weight1243.76 g/mol
Exact Mass1242.87
IUPAC Name2-[5-[[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]-5-ethylheptyl]butanedioic acid
SMILESC=CC(=O)OCCCC(CC)(CC)C(=O)NC1=NC(=Cc2[nH]c(NC(=O)C(CC)(CC)CCCCC(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/C73H118N4O12/c1-24-54(80)87-35-31-34-73(27-4,28-5)67(86)77-62-58(65(84)89-60-49(70(18,19)20)38-45(11)39-50(60)71(21,22)23)56(43(8)9)52(75-62)41-51-55(42(6)7)57(64(83)88-59-47(68(12,13)14)36-44(10)37-48(59)69(15,16)17)61(74-51)76-66(85)72(25-2,26-3)33-30-29-32-46(63(81)82)40-53(78)79/h24,41-50,59-60,74H,1,25-40H2,2-23H3,(H,76,85)(H,78,79)(H,81,82)(H,75,77,86)
InChIKeyKPGFLRYQUJAZPL-UHFFFAOYSA-N
XLogP16.70
TPSA239.85 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001243.76
LogP ≤ 516.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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-[5-[[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]-5-ethylheptyl]butanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[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]-5-ethylheptyl]butanedioic acid?
The IUPAC name of 2-[5-[[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]-5-ethylheptyl]butanedioic acid (CID 123539582) is 2-[5-[[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]-5-ethylheptyl]butanedioic acid.
What is the SMILES notation for 2-[5-[[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]-5-ethylheptyl]butanedioic acid?
The canonical SMILES for 2-[5-[[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]-5-ethylheptyl]butanedioic acid is C=CC(=O)OCCCC(CC)(CC)C(=O)NC1=NC(=Cc2[nH]c(NC(=O)C(CC)(CC)CCCCC(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-[5-[[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]-5-ethylheptyl]butanedioic acid?
The InChIKey is KPGFLRYQUJAZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H118N4O12/c1-24-54(80)87-35-31-34-73(27-4,28-5)67(86)77-62-58(65(84)89-60-49(70(18,19)20)38-45(11)39-50(60)71(21,22)23)56(43(8)9)52(75-62)41-51-55(42(6)7)57(64(83)88-59-47(68(12,13)14)36-44(10)37-48(59)69(15,16)17)61(74-51)76-66(85)72(25-2,26-3)33-30-29-32-46(63(81)82)40-53(78)79/h24,41-50,59-60,74H,1,25-40H2,2-23H3,(H,76,85)(H,78,79)(H,81,82)(H,75,77,86).
What are the key properties of 2-[5-[[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]-5-ethylheptyl]butanedioic acid?
2-[5-[[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]-5-ethylheptyl]butanedioic acid has a molecular weight of 1243.76 g/mol, XLogP of 16.70, 27 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[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]-5-ethylheptyl]butanedioic acid is sourced from PubChem (CID 123539582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).