N-[(2S)-1-(butylamino)-6-[[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N',N'-bis[2-(2,5-dioxopyrrol-1-yl)ethyl]butanediamide

C45H74N6O17 — CID 157020823

IUPACN-[(2S)-1-(butylamino)-6-[[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N',N'-bis[2-(2,5-dioxopyrrol-1-yl)ethyl]butanediamide
SMILESCCCCNC(=O)[C@H](CCCCNC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOC)NC(=O)CCC(=O)N(CCN1C(=O)C=CC1=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C45H74N6O17/c1-3-4-14-47-45(59)37(48-38(52)8-9-40(54)49(16-18-50-41(55)10-11-42(50)56)17-19-51-43(57)12-13-44(51)58)7-5-6-15-46-39(53)36-68-35-34-67-33-32-66-31-30-65-29-28-64-27-26-63-25-24-62-23-22-61-21-20-60-2/h10-13,37H,3-9,14-36H2,1-2H3,(H,46,53)(H,47,59)(H,48,52)/t37-/m0/s1
InChIKeyOOVFMHACRMPGHL-QNGWXLTQSA-N
MW971.11 g/mol
LogP-1.09
Rot. Bonds45

About N-[(2S)-1-(butylamino)-6-[[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N',N'-bis[2-(2,5-dioxopyrrol-1-yl)ethyl]butanediamide

N-[(2S)-1-(butylamino)-6-[[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N',N'-bis[2-(2,5-dioxopyrrol-1-yl)ethyl]butanediamide (PubChem CID 157020823) has the molecular formula C45H74N6O17 and a molecular weight of 971.11 g/mol. Its IUPAC name is N-[(2S)-1-(butylamino)-6-[[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N',N'-bis[2-(2,5-dioxopyrrol-1-yl)ethyl]butanediamide.

Molecular Properties

Compound NameN-[(2S)-1-(butylamino)-6-[[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N',N'-bis[2-(2,5-dioxopyrrol-1-yl)ethyl]butanediamide
PubChem CID157020823
Molecular FormulaC45H74N6O17
Molecular Weight971.11 g/mol
Exact Mass970.51
IUPAC NameN-[(2S)-1-(butylamino)-6-[[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N',N'-bis[2-(2,5-dioxopyrrol-1-yl)ethyl]butanediamide
SMILESCCCCNC(=O)[C@H](CCCCNC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOC)NC(=O)CCC(=O)N(CCN1C(=O)C=CC1=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C45H74N6O17/c1-3-4-14-47-45(59)37(48-38(52)8-9-40(54)49(16-18-50-41(55)10-11-42(50)56)17-19-51-43(57)12-13-44(51)58)7-5-6-15-46-39(53)36-68-35-34-67-33-32-66-31-30-65-29-28-64-27-26-63-25-24-62-23-22-61-21-20-60-2/h10-13,37H,3-9,14-36H2,1-2H3,(H,46,53)(H,47,59)(H,48,52)/t37-/m0/s1
InChIKeyOOVFMHACRMPGHL-QNGWXLTQSA-N
XLogP-1.09
TPSA265.44 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds45
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.11
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-(butylamino)-6-[[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N',N'-bis[2-(2,5-dioxopyrrol-1-yl)ethyl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(butylamino)-6-[[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N',N'-bis[2-(2,5-dioxopyrrol-1-yl)ethyl]butanediamide?
The IUPAC name of N-[(2S)-1-(butylamino)-6-[[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N',N'-bis[2-(2,5-dioxopyrrol-1-yl)ethyl]butanediamide (CID 157020823) is N-[(2S)-1-(butylamino)-6-[[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N',N'-bis[2-(2,5-dioxopyrrol-1-yl)ethyl]butanediamide.
What is the SMILES notation for N-[(2S)-1-(butylamino)-6-[[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N',N'-bis[2-(2,5-dioxopyrrol-1-yl)ethyl]butanediamide?
The canonical SMILES for N-[(2S)-1-(butylamino)-6-[[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N',N'-bis[2-(2,5-dioxopyrrol-1-yl)ethyl]butanediamide is CCCCNC(=O)[C@H](CCCCNC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOC)NC(=O)CCC(=O)N(CCN1C(=O)C=CC1=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of N-[(2S)-1-(butylamino)-6-[[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N',N'-bis[2-(2,5-dioxopyrrol-1-yl)ethyl]butanediamide?
The InChIKey is OOVFMHACRMPGHL-QNGWXLTQSA-N. The full InChI is InChI=1S/C45H74N6O17/c1-3-4-14-47-45(59)37(48-38(52)8-9-40(54)49(16-18-50-41(55)10-11-42(50)56)17-19-51-43(57)12-13-44(51)58)7-5-6-15-46-39(53)36-68-35-34-67-33-32-66-31-30-65-29-28-64-27-26-63-25-24-62-23-22-61-21-20-60-2/h10-13,37H,3-9,14-36H2,1-2H3,(H,46,53)(H,47,59)(H,48,52)/t37-/m0/s1.
What are the key properties of N-[(2S)-1-(butylamino)-6-[[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N',N'-bis[2-(2,5-dioxopyrrol-1-yl)ethyl]butanediamide?
N-[(2S)-1-(butylamino)-6-[[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N',N'-bis[2-(2,5-dioxopyrrol-1-yl)ethyl]butanediamide has a molecular weight of 971.11 g/mol, XLogP of -1.09, 45 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(butylamino)-6-[[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N',N'-bis[2-(2,5-dioxopyrrol-1-yl)ethyl]butanediamide is sourced from PubChem (CID 157020823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).