(2E)-2-[(5R,8E,11Z)-5-benzyl-11-[3-(carbamoylamino)propylidene]-3,6,9,12,15-pentaoxo-8-[4-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butylidene]-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid;methane

C41H47N11O12S — CID 158331572

IUPAC(2E)-2-[(5R,8E,11Z)-5-benzyl-11-[3-(carbamoylamino)propylidene]-3,6,9,12,15-pentaoxo-8-[4-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butylidene]-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid;methane
SMILESC.NC(=O)NCC/C=C1\NC(=O)/C(=C\CCCNC(=O)c2ccc(NN=Cc3ccccc3S(=O)(=O)O)nc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)/C(=C\C(=O)O)NC(=O)CNC1=O
InChIInChI=1S/C40H43N11O12S.CH4/c41-40(60)43-18-8-13-27-36(56)45-23-33(52)47-30(20-34(53)54)39(59)50-29(19-24-9-2-1-3-10-24)38(58)49-28(37(57)48-27)12-6-7-17-42-35(55)26-15-16-32(44-21-26)51-46-22-25-11-4-5-14-31(25)64(61,62)63;/h1-5,9-16,20-22,29H,6-8,17-19,23H2,(H,42,55)(H,44,51)(H,45,56)(H,47,52)(H,48,57)(H,49,58)(H,50,59)(H,53,54)(H3,41,43,60)(H,61,62,63);1H4/b27-13-,28-12+,30-20+,46-22?;/t29-;/m1./s1
InChIKeyGQBQQAZMBAARSL-IRAWVSFASA-N
MW917.96 g/mol
LogP-0.08
Rot. Bonds15

About (2E)-2-[(5R,8E,11Z)-5-benzyl-11-[3-(carbamoylamino)propylidene]-3,6,9,12,15-pentaoxo-8-[4-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butylidene]-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid;methane

(2E)-2-[(5R,8E,11Z)-5-benzyl-11-[3-(carbamoylamino)propylidene]-3,6,9,12,15-pentaoxo-8-[4-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butylidene]-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid;methane (PubChem CID 158331572) has the molecular formula C41H47N11O12S and a molecular weight of 917.96 g/mol. Its IUPAC name is (2E)-2-[(5R,8E,11Z)-5-benzyl-11-[3-(carbamoylamino)propylidene]-3,6,9,12,15-pentaoxo-8-[4-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butylidene]-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid;methane.

Molecular Properties

Compound Name(2E)-2-[(5R,8E,11Z)-5-benzyl-11-[3-(carbamoylamino)propylidene]-3,6,9,12,15-pentaoxo-8-[4-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butylidene]-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid;methane
PubChem CID158331572
Molecular FormulaC41H47N11O12S
Molecular Weight917.96 g/mol
Exact Mass917.31
IUPAC Name(2E)-2-[(5R,8E,11Z)-5-benzyl-11-[3-(carbamoylamino)propylidene]-3,6,9,12,15-pentaoxo-8-[4-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butylidene]-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid;methane
SMILESC.NC(=O)NCC/C=C1\NC(=O)/C(=C\CCCNC(=O)c2ccc(NN=Cc3ccccc3S(=O)(=O)O)nc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)/C(=C\C(=O)O)NC(=O)CNC1=O
InChIInChI=1S/C40H43N11O12S.CH4/c41-40(60)43-18-8-13-27-36(56)45-23-33(52)47-30(20-34(53)54)39(59)50-29(19-24-9-2-1-3-10-24)38(58)49-28(37(57)48-27)12-6-7-17-42-35(55)26-15-16-32(44-21-26)51-46-22-25-11-4-5-14-31(25)64(61,62)63;/h1-5,9-16,20-22,29H,6-8,17-19,23H2,(H,42,55)(H,44,51)(H,45,56)(H,47,52)(H,48,57)(H,49,58)(H,50,59)(H,53,54)(H3,41,43,60)(H,61,62,63);1H4/b27-13-,28-12+,30-20+,46-22?;/t29-;/m1./s1
InChIKeyGQBQQAZMBAARSL-IRAWVSFASA-N
XLogP-0.08
TPSA358.67 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.96
LogP ≤ 5-0.08
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2E)-2-[(5R,8E,11Z)-5-benzyl-11-[3-(carbamoylamino)propylidene]-3,6,9,12,15-pentaoxo-8-[4-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butylidene]-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(5R,8E,11Z)-5-benzyl-11-[3-(carbamoylamino)propylidene]-3,6,9,12,15-pentaoxo-8-[4-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butylidene]-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid;methane?
The IUPAC name of (2E)-2-[(5R,8E,11Z)-5-benzyl-11-[3-(carbamoylamino)propylidene]-3,6,9,12,15-pentaoxo-8-[4-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butylidene]-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid;methane (CID 158331572) is (2E)-2-[(5R,8E,11Z)-5-benzyl-11-[3-(carbamoylamino)propylidene]-3,6,9,12,15-pentaoxo-8-[4-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butylidene]-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid;methane.
What is the SMILES notation for (2E)-2-[(5R,8E,11Z)-5-benzyl-11-[3-(carbamoylamino)propylidene]-3,6,9,12,15-pentaoxo-8-[4-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butylidene]-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid;methane?
The canonical SMILES for (2E)-2-[(5R,8E,11Z)-5-benzyl-11-[3-(carbamoylamino)propylidene]-3,6,9,12,15-pentaoxo-8-[4-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butylidene]-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid;methane is C.NC(=O)NCC/C=C1\NC(=O)/C(=C\CCCNC(=O)c2ccc(NN=Cc3ccccc3S(=O)(=O)O)nc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)/C(=C\C(=O)O)NC(=O)CNC1=O.
What is the InChIKey of (2E)-2-[(5R,8E,11Z)-5-benzyl-11-[3-(carbamoylamino)propylidene]-3,6,9,12,15-pentaoxo-8-[4-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butylidene]-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid;methane?
The InChIKey is GQBQQAZMBAARSL-IRAWVSFASA-N. The full InChI is InChI=1S/C40H43N11O12S.CH4/c41-40(60)43-18-8-13-27-36(56)45-23-33(52)47-30(20-34(53)54)39(59)50-29(19-24-9-2-1-3-10-24)38(58)49-28(37(57)48-27)12-6-7-17-42-35(55)26-15-16-32(44-21-26)51-46-22-25-11-4-5-14-31(25)64(61,62)63;/h1-5,9-16,20-22,29H,6-8,17-19,23H2,(H,42,55)(H,44,51)(H,45,56)(H,47,52)(H,48,57)(H,49,58)(H,50,59)(H,53,54)(H3,41,43,60)(H,61,62,63);1H4/b27-13-,28-12+,30-20+,46-22?;/t29-;/m1./s1.
What are the key properties of (2E)-2-[(5R,8E,11Z)-5-benzyl-11-[3-(carbamoylamino)propylidene]-3,6,9,12,15-pentaoxo-8-[4-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butylidene]-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid;methane?
(2E)-2-[(5R,8E,11Z)-5-benzyl-11-[3-(carbamoylamino)propylidene]-3,6,9,12,15-pentaoxo-8-[4-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butylidene]-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid;methane has a molecular weight of 917.96 g/mol, XLogP of -0.08, 15 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(5R,8E,11Z)-5-benzyl-11-[3-(carbamoylamino)propylidene]-3,6,9,12,15-pentaoxo-8-[4-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butylidene]-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid;methane is sourced from PubChem (CID 158331572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).