(2,5-dihydroxypyrrol-1-yl) 3-[2,6-bis[[2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]acetyl]amino]acetyl]amino]hexanoylamino]propanoate

C43H58N12O17 — CID 123414925

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-[2,6-bis[[2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]acetyl]amino]acetyl]amino]hexanoylamino]propanoate
SMILESCC(NC(=O)CCCN1C(=O)C=CC1=O)C(=O)NCC(=O)NCC(=O)NCCCCC(NC(=O)CNC(=O)CNC(=O)C(C)NC(=O)CCCN1C(=O)C=CC1=O)C(=O)NCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C43H58N12O17/c1-25(50-28(56)8-5-19-53-34(62)10-11-35(53)63)41(69)48-22-31(59)46-21-30(58)44-17-4-3-7-27(43(71)45-18-16-40(68)72-55-38(66)14-15-39(55)67)52-33(61)24-47-32(60)23-49-42(70)26(2)51-29(57)9-6-20-54-36(64)12-13-37(54)65/h10-15,25-27,66-67H,3-9,16-24H2,1-2H3,(H,44,58)(H,45,71)(H,46,59)(H,47,60)(H,48,69)(H,49,70)(H,50,56)(H,51,57)(H,52,61)
InChIKeyQAYFGGQTUIRQRH-UHFFFAOYSA-N
MW1015.00 g/mol
LogP-5.98
Rot. Bonds31

About (2,5-dihydroxypyrrol-1-yl) 3-[2,6-bis[[2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]acetyl]amino]acetyl]amino]hexanoylamino]propanoate

(2,5-dihydroxypyrrol-1-yl) 3-[2,6-bis[[2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]acetyl]amino]acetyl]amino]hexanoylamino]propanoate (PubChem CID 123414925) has the molecular formula C43H58N12O17 and a molecular weight of 1015.00 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-[2,6-bis[[2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]acetyl]amino]acetyl]amino]hexanoylamino]propanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-[2,6-bis[[2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]acetyl]amino]acetyl]amino]hexanoylamino]propanoate
PubChem CID123414925
Molecular FormulaC43H58N12O17
Molecular Weight1015.00 g/mol
Exact Mass1014.40
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-[2,6-bis[[2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]acetyl]amino]acetyl]amino]hexanoylamino]propanoate
SMILESCC(NC(=O)CCCN1C(=O)C=CC1=O)C(=O)NCC(=O)NCC(=O)NCCCCC(NC(=O)CNC(=O)CNC(=O)C(C)NC(=O)CCCN1C(=O)C=CC1=O)C(=O)NCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C43H58N12O17/c1-25(50-28(56)8-5-19-53-34(62)10-11-35(53)63)41(69)48-22-31(59)46-21-30(58)44-17-4-3-7-27(43(71)45-18-16-40(68)72-55-38(66)14-15-39(55)67)52-33(61)24-47-32(60)23-49-42(70)26(2)51-29(57)9-6-20-54-36(64)12-13-37(54)65/h10-15,25-27,66-67H,3-9,16-24H2,1-2H3,(H,44,58)(H,45,71)(H,46,59)(H,47,60)(H,48,69)(H,49,70)(H,50,56)(H,51,57)(H,52,61)
InChIKeyQAYFGGQTUIRQRH-UHFFFAOYSA-N
XLogP-5.98
TPSA408.35 Ų
H-Bond Donors11
H-Bond Acceptors18
Rotatable Bonds31
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.00
LogP ≤ 5-5.98
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (2,5-dihydroxypyrrol-1-yl) 3-[2,6-bis[[2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]acetyl]amino]acetyl]amino]hexanoylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[2,6-bis[[2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]acetyl]amino]acetyl]amino]hexanoylamino]propanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[2,6-bis[[2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]acetyl]amino]acetyl]amino]hexanoylamino]propanoate (CID 123414925) is (2,5-dihydroxypyrrol-1-yl) 3-[2,6-bis[[2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]acetyl]amino]acetyl]amino]hexanoylamino]propanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-[2,6-bis[[2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]acetyl]amino]acetyl]amino]hexanoylamino]propanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-[2,6-bis[[2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]acetyl]amino]acetyl]amino]hexanoylamino]propanoate is CC(NC(=O)CCCN1C(=O)C=CC1=O)C(=O)NCC(=O)NCC(=O)NCCCCC(NC(=O)CNC(=O)CNC(=O)C(C)NC(=O)CCCN1C(=O)C=CC1=O)C(=O)NCCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-[2,6-bis[[2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]acetyl]amino]acetyl]amino]hexanoylamino]propanoate?
The InChIKey is QAYFGGQTUIRQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58N12O17/c1-25(50-28(56)8-5-19-53-34(62)10-11-35(53)63)41(69)48-22-31(59)46-21-30(58)44-17-4-3-7-27(43(71)45-18-16-40(68)72-55-38(66)14-15-39(55)67)52-33(61)24-47-32(60)23-49-42(70)26(2)51-29(57)9-6-20-54-36(64)12-13-37(54)65/h10-15,25-27,66-67H,3-9,16-24H2,1-2H3,(H,44,58)(H,45,71)(H,46,59)(H,47,60)(H,48,69)(H,49,70)(H,50,56)(H,51,57)(H,52,61).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-[2,6-bis[[2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]acetyl]amino]acetyl]amino]hexanoylamino]propanoate?
(2,5-dihydroxypyrrol-1-yl) 3-[2,6-bis[[2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]acetyl]amino]acetyl]amino]hexanoylamino]propanoate has a molecular weight of 1015.00 g/mol, XLogP of -5.98, 31 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-[2,6-bis[[2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]acetyl]amino]acetyl]amino]hexanoylamino]propanoate is sourced from PubChem (CID 123414925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).