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

C38H43F3N12O12S — CID 89381040

IUPAC(2E)-2-[(5Z,8R,11Z)-11-[3-[[amino-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propylidene]-3,6,9,12,15-pentaoxo-8-propan-2-yl-5-[4-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butylidene]-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid
SMILESCC(C)[C@H]1NC(=O)/C(=C/CCCNC(=O)c2ccc(N/N=C/c3ccccc3S(=O)(=O)O)nc2)NC(=O)/C(=C\C(=O)O)NC(=O)CNC(=O)/C(=C/CC/N=C(\N)NC(=O)C(F)(F)F)NC1=O
InChIInChI=1S/C38H43F3N12O12S/c1-20(2)30-35(61)50-23(10-7-15-44-37(42)52-36(62)38(39,40)41)32(58)46-19-28(54)48-25(16-29(55)56)34(60)49-24(33(59)51-30)9-5-6-14-43-31(57)22-12-13-27(45-17-22)53-47-18-21-8-3-4-11-26(21)66(63,64)65/h3-4,8-13,16-18,20,30H,5-7,14-15,19H2,1-2H3,(H,43,57)(H,45,53)(H,46,58)(H,48,54)(H,49,60)(H,50,61)(H,51,59)(H,55,56)(H,63,64,65)(H3,42,44,52,62)/b23-10-,24-9-,25-16+,47-18+/t30-/m1/s1
InChIKeySQNQVHNJAUPMDL-NLAADGLMSA-N
MW948.89 g/mol
LogP-0.98
Rot. Bonds14

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

(2E)-2-[(5Z,8R,11Z)-11-[3-[[amino-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propylidene]-3,6,9,12,15-pentaoxo-8-propan-2-yl-5-[4-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butylidene]-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid (PubChem CID 89381040) has the molecular formula C38H43F3N12O12S and a molecular weight of 948.89 g/mol. Its IUPAC name is (2E)-2-[(5Z,8R,11Z)-11-[3-[[amino-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propylidene]-3,6,9,12,15-pentaoxo-8-propan-2-yl-5-[4-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butylidene]-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid.

Molecular Properties

Compound Name(2E)-2-[(5Z,8R,11Z)-11-[3-[[amino-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propylidene]-3,6,9,12,15-pentaoxo-8-propan-2-yl-5-[4-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butylidene]-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid
PubChem CID89381040
Molecular FormulaC38H43F3N12O12S
Molecular Weight948.89 g/mol
Exact Mass948.28
IUPAC Name(2E)-2-[(5Z,8R,11Z)-11-[3-[[amino-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propylidene]-3,6,9,12,15-pentaoxo-8-propan-2-yl-5-[4-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butylidene]-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid
SMILESCC(C)[C@H]1NC(=O)/C(=C/CCCNC(=O)c2ccc(N/N=C/c3ccccc3S(=O)(=O)O)nc2)NC(=O)/C(=C\C(=O)O)NC(=O)CNC(=O)/C(=C/CC/N=C(\N)NC(=O)C(F)(F)F)NC1=O
InChIInChI=1S/C38H43F3N12O12S/c1-20(2)30-35(61)50-23(10-7-15-44-37(42)52-36(62)38(39,40)41)32(58)46-19-28(54)48-25(16-29(55)56)34(60)49-24(33(59)51-30)9-5-6-14-43-31(57)22-12-13-27(45-17-22)53-47-18-21-8-3-4-11-26(21)66(63,64)65/h3-4,8-13,16-18,20,30H,5-7,14-15,19H2,1-2H3,(H,43,57)(H,45,53)(H,46,58)(H,48,54)(H,49,60)(H,50,61)(H,51,59)(H,55,56)(H,63,64,65)(H3,42,44,52,62)/b23-10-,24-9-,25-16+,47-18+/t30-/m1/s1
InChIKeySQNQVHNJAUPMDL-NLAADGLMSA-N
XLogP-0.98
TPSA371.03 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500948.89
LogP ≤ 5-0.98
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(5Z,8R,11Z)-11-[3-[[amino-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propylidene]-3,6,9,12,15-pentaoxo-8-propan-2-yl-5-[4-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butylidene]-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid?
The IUPAC name of (2E)-2-[(5Z,8R,11Z)-11-[3-[[amino-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propylidene]-3,6,9,12,15-pentaoxo-8-propan-2-yl-5-[4-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butylidene]-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid (CID 89381040) is (2E)-2-[(5Z,8R,11Z)-11-[3-[[amino-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propylidene]-3,6,9,12,15-pentaoxo-8-propan-2-yl-5-[4-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butylidene]-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid.
What is the SMILES notation for (2E)-2-[(5Z,8R,11Z)-11-[3-[[amino-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propylidene]-3,6,9,12,15-pentaoxo-8-propan-2-yl-5-[4-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butylidene]-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid?
The canonical SMILES for (2E)-2-[(5Z,8R,11Z)-11-[3-[[amino-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propylidene]-3,6,9,12,15-pentaoxo-8-propan-2-yl-5-[4-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butylidene]-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid is CC(C)[C@H]1NC(=O)/C(=C/CCCNC(=O)c2ccc(N/N=C/c3ccccc3S(=O)(=O)O)nc2)NC(=O)/C(=C\C(=O)O)NC(=O)CNC(=O)/C(=C/CC/N=C(\N)NC(=O)C(F)(F)F)NC1=O.
What is the InChIKey of (2E)-2-[(5Z,8R,11Z)-11-[3-[[amino-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propylidene]-3,6,9,12,15-pentaoxo-8-propan-2-yl-5-[4-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butylidene]-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid?
The InChIKey is SQNQVHNJAUPMDL-NLAADGLMSA-N. The full InChI is InChI=1S/C38H43F3N12O12S/c1-20(2)30-35(61)50-23(10-7-15-44-37(42)52-36(62)38(39,40)41)32(58)46-19-28(54)48-25(16-29(55)56)34(60)49-24(33(59)51-30)9-5-6-14-43-31(57)22-12-13-27(45-17-22)53-47-18-21-8-3-4-11-26(21)66(63,64)65/h3-4,8-13,16-18,20,30H,5-7,14-15,19H2,1-2H3,(H,43,57)(H,45,53)(H,46,58)(H,48,54)(H,49,60)(H,50,61)(H,51,59)(H,55,56)(H,63,64,65)(H3,42,44,52,62)/b23-10-,24-9-,25-16+,47-18+/t30-/m1/s1.
What are the key properties of (2E)-2-[(5Z,8R,11Z)-11-[3-[[amino-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propylidene]-3,6,9,12,15-pentaoxo-8-propan-2-yl-5-[4-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butylidene]-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid?
(2E)-2-[(5Z,8R,11Z)-11-[3-[[amino-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propylidene]-3,6,9,12,15-pentaoxo-8-propan-2-yl-5-[4-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butylidene]-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid has a molecular weight of 948.89 g/mol, XLogP of -0.98, 14 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(5Z,8R,11Z)-11-[3-[[amino-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propylidene]-3,6,9,12,15-pentaoxo-8-propan-2-yl-5-[4-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butylidene]-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid is sourced from PubChem (CID 89381040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).