[3-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-3-oxo-2-[[1-[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carbonyl]amino]propyl] dihydrogen phosphate

C49H61N7O11P+ — CID 137151494

IUPAC[3-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-3-oxo-2-[[1-[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carbonyl]amino]propyl] dihydrogen phosphate
SMILESCN1C(=CC2=C(N3CCCC3C(=O)NC(COP(=O)(O)O)C(=O)NCCCCC(=O)NCCOCCN3C(=O)C=CC3=O)/C(=C/C3=[N+](C)c4ccccc4C3(C)C)C2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C49H60N7O11P/c1-48(2)33-14-7-9-16-36(33)53(5)39(48)28-31-44(32(45(31)60)29-40-49(3,4)34-15-8-10-17-37(34)54(40)6)55-24-13-18-38(55)47(62)52-35(30-67-68(63,64)65)46(61)51-22-12-11-19-41(57)50-23-26-66-27-25-56-42(58)20-21-43(56)59/h7-10,14-17,20-21,28-29,35,38H,11-13,18-19,22-27,30H2,1-6H3,(H4-,50,51,52,57,61,62,63,64,65)/p+1
InChIKeySZRRXSPLSPXQMF-UHFFFAOYSA-O
MW955.04 g/mol
LogP3.17
Rot. Bonds20

About [3-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-3-oxo-2-[[1-[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carbonyl]amino]propyl] dihydrogen phosphate

[3-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-3-oxo-2-[[1-[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carbonyl]amino]propyl] dihydrogen phosphate (PubChem CID 137151494) has the molecular formula C49H61N7O11P+ and a molecular weight of 955.04 g/mol. Its IUPAC name is [3-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-3-oxo-2-[[1-[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carbonyl]amino]propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-3-oxo-2-[[1-[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carbonyl]amino]propyl] dihydrogen phosphate
PubChem CID137151494
Molecular FormulaC49H61N7O11P+
Molecular Weight955.04 g/mol
Exact Mass954.42
IUPAC Name[3-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-3-oxo-2-[[1-[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carbonyl]amino]propyl] dihydrogen phosphate
SMILESCN1C(=CC2=C(N3CCCC3C(=O)NC(COP(=O)(O)O)C(=O)NCCCCC(=O)NCCOCCN3C(=O)C=CC3=O)/C(=C/C3=[N+](C)c4ccccc4C3(C)C)C2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C49H60N7O11P/c1-48(2)33-14-7-9-16-36(33)53(5)39(48)28-31-44(32(45(31)60)29-40-49(3,4)34-15-8-10-17-37(34)54(40)6)55-24-13-18-38(55)47(62)52-35(30-67-68(63,64)65)46(61)51-22-12-11-19-41(57)50-23-26-66-27-25-56-42(58)20-21-43(56)59/h7-10,14-17,20-21,28-29,35,38H,11-13,18-19,22-27,30H2,1-6H3,(H4-,50,51,52,57,61,62,63,64,65)/p+1
InChIKeySZRRXSPLSPXQMF-UHFFFAOYSA-O
XLogP3.17
TPSA227.23 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.04
LogP ≤ 53.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [3-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-3-oxo-2-[[1-[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carbonyl]amino]propyl] dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-methoxy-2-nitro-4-[2-[5-[[2-[[(2R)-1-[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carbonyl]amino]-3-(trioxidanylsulfanyl)propanoyl]amino]pentanoylamino]ethoxy]phenyl]ethyl (4-nitrophenyl) carbonate
CID 59523616
1-[5-methoxy-2-nitro-4-[2-[5-[[2-[[(2R)-1-[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carbonyl]amino]-3-(trioxidanylsulfanyl)propanoyl]amino]pentanoylamino]ethoxy]phenyl]ethyl (4-nitrophenyl) carbonate
CID 91407510
(2R)-N-[1-[[5-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-5-oxopentyl]amino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]-1-[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carboxamide
CID 91006368
3-hydroxy-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-2-en-1-one
CID 101054428
6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[2-(2-methoxyethoxy)ethyl]hexanamide
CID 140897362
2-[3-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid
CID 91200770
6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide
CID 71581548
2-[5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid
CID 91401688
3-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]ethylamino]-3-oxo-2-[[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonate
CID 59523327
[3-acetamido-4-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-4-oxobutyl]phosphonic acid
CID 59523646
[(2E)-cyclooct-2-en-1-yl] N-[2-[2-[2-[6-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate
CID 169450127
6-[(2Z)-2-[[(3Z)-2-hydroxy-4-oxo-3-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]hexanoic acid
CID 137169568

Frequently Asked Questions

What is the IUPAC name of [3-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-3-oxo-2-[[1-[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carbonyl]amino]propyl] dihydrogen phosphate?
The IUPAC name of [3-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-3-oxo-2-[[1-[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carbonyl]amino]propyl] dihydrogen phosphate (CID 137151494) is [3-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-3-oxo-2-[[1-[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carbonyl]amino]propyl] dihydrogen phosphate.
What is the SMILES notation for [3-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-3-oxo-2-[[1-[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carbonyl]amino]propyl] dihydrogen phosphate?
The canonical SMILES for [3-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-3-oxo-2-[[1-[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carbonyl]amino]propyl] dihydrogen phosphate is CN1C(=CC2=C(N3CCCC3C(=O)NC(COP(=O)(O)O)C(=O)NCCCCC(=O)NCCOCCN3C(=O)C=CC3=O)/C(=C/C3=[N+](C)c4ccccc4C3(C)C)C2=O)C(C)(C)c2ccccc21.
What is the InChIKey of [3-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-3-oxo-2-[[1-[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carbonyl]amino]propyl] dihydrogen phosphate?
The InChIKey is SZRRXSPLSPXQMF-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H60N7O11P/c1-48(2)33-14-7-9-16-36(33)53(5)39(48)28-31-44(32(45(31)60)29-40-49(3,4)34-15-8-10-17-37(34)54(40)6)55-24-13-18-38(55)47(62)52-35(30-67-68(63,64)65)46(61)51-22-12-11-19-41(57)50-23-26-66-27-25-56-42(58)20-21-43(56)59/h7-10,14-17,20-21,28-29,35,38H,11-13,18-19,22-27,30H2,1-6H3,(H4-,50,51,52,57,61,62,63,64,65)/p+1.
What are the key properties of [3-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-3-oxo-2-[[1-[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carbonyl]amino]propyl] dihydrogen phosphate?
[3-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-3-oxo-2-[[1-[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carbonyl]amino]propyl] dihydrogen phosphate has a molecular weight of 955.04 g/mol, XLogP of 3.17, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-3-oxo-2-[[1-[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carbonyl]amino]propyl] dihydrogen phosphate is sourced from PubChem (CID 137151494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).