(2S)-2-[N-[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]-4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]butanedioic acid

C57H86N8O23 — CID 142766939

IUPAC(2S)-2-[N-[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]-4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]butanedioic acid
SMILESNC(N)=Nc1cccc(C(=O)NCC(=O)N(c2ccc(OCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN3C(=O)C=CC3=O)cc2)[C@@H](CC(=O)O)C(=O)O)c1
InChIInChI=1S/C57H86N8O23/c58-57(59)63-45-4-1-3-44(41-45)55(73)62-43-53(70)65(48(56(74)75)42-54(71)72)46-5-7-47(8-6-46)88-16-2-13-60-50(67)12-17-76-19-21-78-23-25-80-27-29-82-31-33-84-35-37-86-39-40-87-38-36-85-34-32-83-30-28-81-26-24-79-22-20-77-18-14-61-49(66)11-15-64-51(68)9-10-52(64)69/h1,3-10,41,48H,2,11-40,42-43H2,(H,60,67)(H,61,66)(H,62,73)(H,71,72)(H,74,75)(H4,58,59,63)/t48-/m0/s1
InChIKeyYWHRQNTVLRDMHP-DYVQZXGMSA-N
MW1251.35 g/mol
LogP-0.81
Rot. Bonds56

About (2S)-2-[N-[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]-4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]butanedioic acid

(2S)-2-[N-[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]-4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]butanedioic acid (PubChem CID 142766939) has the molecular formula C57H86N8O23 and a molecular weight of 1251.35 g/mol. Its IUPAC name is (2S)-2-[N-[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]-4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[N-[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]-4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]butanedioic acid
PubChem CID142766939
Molecular FormulaC57H86N8O23
Molecular Weight1251.35 g/mol
Exact Mass1250.58
IUPAC Name(2S)-2-[N-[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]-4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]butanedioic acid
SMILESNC(N)=Nc1cccc(C(=O)NCC(=O)N(c2ccc(OCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN3C(=O)C=CC3=O)cc2)[C@@H](CC(=O)O)C(=O)O)c1
InChIInChI=1S/C57H86N8O23/c58-57(59)63-45-4-1-3-44(41-45)55(73)62-43-53(70)65(48(56(74)75)42-54(71)72)46-5-7-47(8-6-46)88-16-2-13-60-50(67)12-17-76-19-21-78-23-25-80-27-29-82-31-33-84-35-37-86-39-40-87-38-36-85-34-32-83-30-28-81-26-24-79-22-20-77-18-14-61-49(66)11-15-64-51(68)9-10-52(64)69/h1,3-10,41,48H,2,11-40,42-43H2,(H,60,67)(H,61,66)(H,62,73)(H,71,72)(H,74,75)(H4,58,59,63)/t48-/m0/s1
InChIKeyYWHRQNTVLRDMHP-DYVQZXGMSA-N
XLogP-0.81
TPSA403.98 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds56
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001251.35
LogP ≤ 5-0.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

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

Analyze (2S)-2-[N-[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]-4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]butanedioic acid with MolForge

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Related Compounds

(2S)-2-[N-[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]-4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]butanedioic acid
CID 142766938
CID 88918488
CID 88918488
3-(2,5-dioxopyrrol-1-yl)-N-[2-[3-oxo-3-(2-phenoxyethylamino)propoxy]ethyl]propanamide
CID 138744280
5-[3-[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[4-[[3-carboxy-2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoyl]amino]phenoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 154025891
(2S)-2-[[2-[[3-[2-[2-[2-[3-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]benzoyl]amino]acetyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoic acid
CID 154642469
3-(2,5-dioxopyrrol-1-yl)-N-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propyl]propanamide
CID 170280660
(3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid
CID 56629115
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 22608474
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2,2-bis[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propoxy]methyl]-2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 155906844
2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethyl hydrogen carbonate
CID 134600059
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]propanamide
CID 71242767
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]propanamide
CID 51341049

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[N-[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]-4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]butanedioic acid?
The IUPAC name of (2S)-2-[N-[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]-4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]butanedioic acid (CID 142766939) is (2S)-2-[N-[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]-4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]butanedioic acid.
What is the SMILES notation for (2S)-2-[N-[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]-4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]butanedioic acid?
The canonical SMILES for (2S)-2-[N-[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]-4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]butanedioic acid is NC(N)=Nc1cccc(C(=O)NCC(=O)N(c2ccc(OCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN3C(=O)C=CC3=O)cc2)[C@@H](CC(=O)O)C(=O)O)c1.
What is the InChIKey of (2S)-2-[N-[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]-4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]butanedioic acid?
The InChIKey is YWHRQNTVLRDMHP-DYVQZXGMSA-N. The full InChI is InChI=1S/C57H86N8O23/c58-57(59)63-45-4-1-3-44(41-45)55(73)62-43-53(70)65(48(56(74)75)42-54(71)72)46-5-7-47(8-6-46)88-16-2-13-60-50(67)12-17-76-19-21-78-23-25-80-27-29-82-31-33-84-35-37-86-39-40-87-38-36-85-34-32-83-30-28-81-26-24-79-22-20-77-18-14-61-49(66)11-15-64-51(68)9-10-52(64)69/h1,3-10,41,48H,2,11-40,42-43H2,(H,60,67)(H,61,66)(H,62,73)(H,71,72)(H,74,75)(H4,58,59,63)/t48-/m0/s1.
What are the key properties of (2S)-2-[N-[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]-4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]butanedioic acid?
(2S)-2-[N-[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]-4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]butanedioic acid has a molecular weight of 1251.35 g/mol, XLogP of -0.81, 56 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[N-[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]-4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]butanedioic acid is sourced from PubChem (CID 142766939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).