(2E)-2-[(5R,8S,11Z)-5-benzyl-11-[3-(diaminomethylideneamino)propylidene]-8-[4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid

C49H74N11O20P — CID 58803329

About (2E)-2-[(5R,8S,11Z)-5-benzyl-11-[3-(diaminomethylideneamino)propylidene]-8-[4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid

(2E)-2-[(5R,8S,11Z)-5-benzyl-11-[3-(diaminomethylideneamino)propylidene]-8-[4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid (PubChem CID 58803329) has the molecular formula C49H74N11O20P and a molecular weight of 1168.16 g/mol. Its IUPAC name is (2E)-2-[(5R,8S,11Z)-5-benzyl-11-[3-(diaminomethylideneamino)propylidene]-8-[4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid.

Molecular Properties

• Compound Name: (2E)-2-[(5R,8S,11Z)-5-benzyl-11-[3-(diaminomethylideneamino)propylidene]-8-[4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid
• PubChem CID: 58803329
• Molecular Formula: C49H74N11O20P
• Molecular Weight: 1168.16 g/mol
• Exact Mass: 1167.48
• IUPAC Name: (2E)-2-[(5R,8S,11Z)-5-benzyl-11-[3-(diaminomethylideneamino)propylidene]-8-[4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid
• SMILES: CCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCC(=O)NCCOCCOCCC(=O)NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)/C(=C\C(=O)O)NC(=O)CNC(=O)/C(=C/CCN=C(N)N)NC1=O)OC(=O)CC
• InChI: InChI=1S/C49H74N11O20P/c1-3-43(67)77-30-33(80-44(68)4-2)31-79-81(73,74)78-24-21-54-39(62)16-15-38(61)53-20-23-76-26-25-75-22-17-40(63)52-18-9-8-13-35-46(70)58-34(14-10-19-55-49(50)51)45(69)56-29-41(64)57-37(28-42(65)66)48(72)60-36(47(71)59-35)27-32-11-6-5-7-12-32/h5-7,11-12,14,28,33,35-36H,3-4,8-10,13,15-27,29-31H2,1-2H3,(H,52,63)(H,53,61)(H,54,62)(H,56,69)(H,57,64)(H,58,70)(H,59,71)(H,60,72)(H,65,66)(H,73,74)(H4,50,51,55)/b34-14-,37-28+/t33-,35+,36-/m1/s1
• InChIKey: GJTVVPDZENIHPP-FKXQGQLSSA-N
• XLogP: -2.79
• TPSA: 461.32 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 35
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1168.16
LogP ≤ 5	-2.79
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(5R,8S,11Z)-5-benzyl-11-[3-(diaminomethylideneamino)propylidene]-8-[4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid?

The IUPAC name of (2E)-2-[(5R,8S,11Z)-5-benzyl-11-[3-(diaminomethylideneamino)propylidene]-8-[4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid (CID 58803329) is (2E)-2-[(5R,8S,11Z)-5-benzyl-11-[3-(diaminomethylideneamino)propylidene]-8-[4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid.

What is the SMILES notation for (2E)-2-[(5R,8S,11Z)-5-benzyl-11-[3-(diaminomethylideneamino)propylidene]-8-[4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid?

The canonical SMILES for (2E)-2-[(5R,8S,11Z)-5-benzyl-11-[3-(diaminomethylideneamino)propylidene]-8-[4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid is CCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCC(=O)NCCOCCOCCC(=O)NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)/C(=C\C(=O)O)NC(=O)CNC(=O)/C(=C/CCN=C(N)N)NC1=O)OC(=O)CC.

What is the InChIKey of (2E)-2-[(5R,8S,11Z)-5-benzyl-11-[3-(diaminomethylideneamino)propylidene]-8-[4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid?

The InChIKey is GJTVVPDZENIHPP-FKXQGQLSSA-N. The full InChI is InChI=1S/C49H74N11O20P/c1-3-43(67)77-30-33(80-44(68)4-2)31-79-81(73,74)78-24-21-54-39(62)16-15-38(61)53-20-23-76-26-25-75-22-17-40(63)52-18-9-8-13-35-46(70)58-34(14-10-19-55-49(50)51)45(69)56-29-41(64)57-37(28-42(65)66)48(72)60-36(47(71)59-35)27-32-11-6-5-7-12-32/h5-7,11-12,14,28,33,35-36H,3-4,8-10,13,15-27,29-31H2,1-2H3,(H,52,63)(H,53,61)(H,54,62)(H,56,69)(H,57,64)(H,58,70)(H,59,71)(H,60,72)(H,65,66)(H,73,74)(H4,50,51,55)/b34-14-,37-28+/t33-,35+,36-/m1/s1.

What are the key properties of (2E)-2-[(5R,8S,11Z)-5-benzyl-11-[3-(diaminomethylideneamino)propylidene]-8-[4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid?

(2E)-2-[(5R,8S,11Z)-5-benzyl-11-[3-(diaminomethylideneamino)propylidene]-8-[4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid has a molecular weight of 1168.16 g/mol, XLogP of -2.79, 35 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(5R,8S,11Z)-5-benzyl-11-[3-(diaminomethylideneamino)propylidene]-8-[4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid is sourced from PubChem (CID 58803329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).