3-[1-[[5-[(5-acetamido-4-isocyano-3-methyl-1H-pyrrol-2-yl)-phenylmethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-1-oxobutan-2-yl]sulfanylpropane-1-sulfonic acid

C37H47N5O7S2 — CID 72534601

IUPAC3-[1-[[5-[(5-acetamido-4-isocyano-3-methyl-1H-pyrrol-2-yl)-phenylmethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-1-oxobutan-2-yl]sulfanylpropane-1-sulfonic acid
SMILES[C-]#[N+]c1c(NC(C)=O)[nH]c(C(=C2N=C(NC(=O)C(CC)SCCCS(=O)(=O)O)C(C(=O)OC3C(C)CC(C)CC3C)=C2C)c2ccccc2)c1C
InChIInChI=1S/C37H47N5O7S2/c1-9-27(50-16-13-17-51(46,47)48)36(44)42-34-28(37(45)49-33-21(3)18-20(2)19-22(33)4)23(5)30(40-34)29(26-14-11-10-12-15-26)31-24(6)32(38-8)35(41-31)39-25(7)43/h10-12,14-15,20-22,27,33,41H,9,13,16-19H2,1-7H3,(H,39,43)(H,40,42,44)(H,46,47,48)
InChIKeyRUCZFCPOHWICQL-UHFFFAOYSA-N
MW737.94 g/mol
LogP6.84
Rot. Bonds12

About 3-[1-[[5-[(5-acetamido-4-isocyano-3-methyl-1H-pyrrol-2-yl)-phenylmethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-1-oxobutan-2-yl]sulfanylpropane-1-sulfonic acid

3-[1-[[5-[(5-acetamido-4-isocyano-3-methyl-1H-pyrrol-2-yl)-phenylmethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-1-oxobutan-2-yl]sulfanylpropane-1-sulfonic acid (PubChem CID 72534601) has the molecular formula C37H47N5O7S2 and a molecular weight of 737.94 g/mol. Its IUPAC name is 3-[1-[[5-[(5-acetamido-4-isocyano-3-methyl-1H-pyrrol-2-yl)-phenylmethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-1-oxobutan-2-yl]sulfanylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[1-[[5-[(5-acetamido-4-isocyano-3-methyl-1H-pyrrol-2-yl)-phenylmethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-1-oxobutan-2-yl]sulfanylpropane-1-sulfonic acid
PubChem CID72534601
Molecular FormulaC37H47N5O7S2
Molecular Weight737.94 g/mol
Exact Mass737.29
IUPAC Name3-[1-[[5-[(5-acetamido-4-isocyano-3-methyl-1H-pyrrol-2-yl)-phenylmethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-1-oxobutan-2-yl]sulfanylpropane-1-sulfonic acid
SMILES[C-]#[N+]c1c(NC(C)=O)[nH]c(C(=C2N=C(NC(=O)C(CC)SCCCS(=O)(=O)O)C(C(=O)OC3C(C)CC(C)CC3C)=C2C)c2ccccc2)c1C
InChIInChI=1S/C37H47N5O7S2/c1-9-27(50-16-13-17-51(46,47)48)36(44)42-34-28(37(45)49-33-21(3)18-20(2)19-22(33)4)23(5)30(40-34)29(26-14-11-10-12-15-26)31-24(6)32(38-8)35(41-31)39-25(7)43/h10-12,14-15,20-22,27,33,41H,9,13,16-19H2,1-7H3,(H,39,43)(H,40,42,44)(H,46,47,48)
InChIKeyRUCZFCPOHWICQL-UHFFFAOYSA-N
XLogP6.84
TPSA171.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.94
LogP ≤ 56.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[5-[(5-acetamido-4-isocyano-3-methyl-1H-pyrrol-2-yl)-phenylmethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-1-oxobutan-2-yl]sulfanylpropane-1-sulfonic acid?
The IUPAC name of 3-[1-[[5-[(5-acetamido-4-isocyano-3-methyl-1H-pyrrol-2-yl)-phenylmethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-1-oxobutan-2-yl]sulfanylpropane-1-sulfonic acid (CID 72534601) is 3-[1-[[5-[(5-acetamido-4-isocyano-3-methyl-1H-pyrrol-2-yl)-phenylmethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-1-oxobutan-2-yl]sulfanylpropane-1-sulfonic acid.
What is the SMILES notation for 3-[1-[[5-[(5-acetamido-4-isocyano-3-methyl-1H-pyrrol-2-yl)-phenylmethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-1-oxobutan-2-yl]sulfanylpropane-1-sulfonic acid?
The canonical SMILES for 3-[1-[[5-[(5-acetamido-4-isocyano-3-methyl-1H-pyrrol-2-yl)-phenylmethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-1-oxobutan-2-yl]sulfanylpropane-1-sulfonic acid is [C-]#[N+]c1c(NC(C)=O)[nH]c(C(=C2N=C(NC(=O)C(CC)SCCCS(=O)(=O)O)C(C(=O)OC3C(C)CC(C)CC3C)=C2C)c2ccccc2)c1C.
What is the InChIKey of 3-[1-[[5-[(5-acetamido-4-isocyano-3-methyl-1H-pyrrol-2-yl)-phenylmethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-1-oxobutan-2-yl]sulfanylpropane-1-sulfonic acid?
The InChIKey is RUCZFCPOHWICQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N5O7S2/c1-9-27(50-16-13-17-51(46,47)48)36(44)42-34-28(37(45)49-33-21(3)18-20(2)19-22(33)4)23(5)30(40-34)29(26-14-11-10-12-15-26)31-24(6)32(38-8)35(41-31)39-25(7)43/h10-12,14-15,20-22,27,33,41H,9,13,16-19H2,1-7H3,(H,39,43)(H,40,42,44)(H,46,47,48).
What are the key properties of 3-[1-[[5-[(5-acetamido-4-isocyano-3-methyl-1H-pyrrol-2-yl)-phenylmethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-1-oxobutan-2-yl]sulfanylpropane-1-sulfonic acid?
3-[1-[[5-[(5-acetamido-4-isocyano-3-methyl-1H-pyrrol-2-yl)-phenylmethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-1-oxobutan-2-yl]sulfanylpropane-1-sulfonic acid has a molecular weight of 737.94 g/mol, XLogP of 6.84, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[5-[(5-acetamido-4-isocyano-3-methyl-1H-pyrrol-2-yl)-phenylmethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-1-oxobutan-2-yl]sulfanylpropane-1-sulfonic acid is sourced from PubChem (CID 72534601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).