(2S)-2,6-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]ethoxy]propanoylamino]hexanoic acid

C74H130N6O34 — CID 90315859

IUPAC(2S)-2,6-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]ethoxy]propanoylamino]hexanoic acid
SMILESO=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C74H130N6O34/c81-66(8-15-79-70(85)4-5-71(79)86)76-13-19-93-23-27-97-31-35-101-39-43-105-47-51-109-55-59-113-63-61-111-57-53-107-49-45-103-41-37-99-33-29-95-25-21-91-17-10-68(83)75-12-2-1-3-65(74(89)90)78-69(84)11-18-92-22-26-96-30-34-100-38-42-104-46-50-108-54-58-112-62-64-114-60-56-110-52-48-106-44-40-102-36-32-98-28-24-94-20-14-77-67(82)9-16-80-72(87)6-7-73(80)88/h4-7,65H,1-3,8-64H2,(H,75,83)(H,76,81)(H,77,82)(H,78,84)(H,89,90)/t65-/m0/s1
InChIKeyKYMVCEYWQFIJGE-FZWUFXCXSA-N
MW1647.86 g/mol
LogP-2.12
Rot. Bonds91

About (2S)-2,6-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]ethoxy]propanoylamino]hexanoic acid

(2S)-2,6-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]ethoxy]propanoylamino]hexanoic acid (PubChem CID 90315859) has the molecular formula C74H130N6O34 and a molecular weight of 1647.86 g/mol. Its IUPAC name is (2S)-2,6-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]ethoxy]propanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2,6-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]ethoxy]propanoylamino]hexanoic acid
PubChem CID90315859
Molecular FormulaC74H130N6O34
Molecular Weight1647.86 g/mol
Exact Mass1646.86
IUPAC Name(2S)-2,6-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]ethoxy]propanoylamino]hexanoic acid
SMILESO=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C74H130N6O34/c81-66(8-15-79-70(85)4-5-71(79)86)76-13-19-93-23-27-97-31-35-101-39-43-105-47-51-109-55-59-113-63-61-111-57-53-107-49-45-103-41-37-99-33-29-95-25-21-91-17-10-68(83)75-12-2-1-3-65(74(89)90)78-69(84)11-18-92-22-26-96-30-34-100-38-42-104-46-50-108-54-58-112-62-64-114-60-56-110-52-48-106-44-40-102-36-32-98-28-24-94-20-14-77-67(82)9-16-80-72(87)6-7-73(80)88/h4-7,65H,1-3,8-64H2,(H,75,83)(H,76,81)(H,77,82)(H,78,84)(H,89,90)/t65-/m0/s1
InChIKeyKYMVCEYWQFIJGE-FZWUFXCXSA-N
XLogP-2.12
TPSA449.98 Ų
H-Bond Donors5
H-Bond Acceptors33
Rotatable Bonds91
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001647.86
LogP ≤ 5-2.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze (2S)-2,6-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]ethoxy]propanoylamino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-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]ethoxy]propanoylamino]hexanoic acid?
The IUPAC name of (2S)-2,6-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]ethoxy]propanoylamino]hexanoic acid (CID 90315859) is (2S)-2,6-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]ethoxy]propanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2,6-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]ethoxy]propanoylamino]hexanoic acid?
The canonical SMILES for (2S)-2,6-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]ethoxy]propanoylamino]hexanoic acid is O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of (2S)-2,6-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]ethoxy]propanoylamino]hexanoic acid?
The InChIKey is KYMVCEYWQFIJGE-FZWUFXCXSA-N. The full InChI is InChI=1S/C74H130N6O34/c81-66(8-15-79-70(85)4-5-71(79)86)76-13-19-93-23-27-97-31-35-101-39-43-105-47-51-109-55-59-113-63-61-111-57-53-107-49-45-103-41-37-99-33-29-95-25-21-91-17-10-68(83)75-12-2-1-3-65(74(89)90)78-69(84)11-18-92-22-26-96-30-34-100-38-42-104-46-50-108-54-58-112-62-64-114-60-56-110-52-48-106-44-40-102-36-32-98-28-24-94-20-14-77-67(82)9-16-80-72(87)6-7-73(80)88/h4-7,65H,1-3,8-64H2,(H,75,83)(H,76,81)(H,77,82)(H,78,84)(H,89,90)/t65-/m0/s1.
What are the key properties of (2S)-2,6-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]ethoxy]propanoylamino]hexanoic acid?
(2S)-2,6-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]ethoxy]propanoylamino]hexanoic acid has a molecular weight of 1647.86 g/mol, XLogP of -2.12, 91 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-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]ethoxy]propanoylamino]hexanoic acid is sourced from PubChem (CID 90315859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).