N-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N'-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-2-(2-ethoxypropanoylamino)butanediamide

C27H37N7O10 — CID 157358473

IUPACN-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N'-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-2-(2-ethoxypropanoylamino)butanediamide
SMILESCCOC(C)C(=O)NC(CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)NC(C)NC(=O)C(C)N1C(=O)C=CC1=O
InChIInChI=1S/C27H37N7O10/c1-5-44-16(3)26(42)32-18(27(43)31-17(4)30-25(41)15(2)34-23(39)8-9-24(34)40)14-20(36)29-12-11-28-19(35)10-13-33-21(37)6-7-22(33)38/h6-9,15-18H,5,10-14H2,1-4H3,(H,28,35)(H,29,36)(H,30,41)(H,31,43)(H,32,42)
InChIKeyBIJACOSOOABXRC-UHFFFAOYSA-N
MW619.63 g/mol
LogP-3.27
Rot. Bonds17

About N-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N'-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-2-(2-ethoxypropanoylamino)butanediamide

N-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N'-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-2-(2-ethoxypropanoylamino)butanediamide (PubChem CID 157358473) has the molecular formula C27H37N7O10 and a molecular weight of 619.63 g/mol. Its IUPAC name is N-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N'-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-2-(2-ethoxypropanoylamino)butanediamide.

Molecular Properties

Compound NameN-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N'-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-2-(2-ethoxypropanoylamino)butanediamide
PubChem CID157358473
Molecular FormulaC27H37N7O10
Molecular Weight619.63 g/mol
Exact Mass619.26
IUPAC NameN-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N'-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-2-(2-ethoxypropanoylamino)butanediamide
SMILESCCOC(C)C(=O)NC(CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)NC(C)NC(=O)C(C)N1C(=O)C=CC1=O
InChIInChI=1S/C27H37N7O10/c1-5-44-16(3)26(42)32-18(27(43)31-17(4)30-25(41)15(2)34-23(39)8-9-24(34)40)14-20(36)29-12-11-28-19(35)10-13-33-21(37)6-7-22(33)38/h6-9,15-18H,5,10-14H2,1-4H3,(H,28,35)(H,29,36)(H,30,41)(H,31,43)(H,32,42)
InChIKeyBIJACOSOOABXRC-UHFFFAOYSA-N
XLogP-3.27
TPSA229.49 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.63
LogP ≤ 5-3.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N'-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-2-(2-ethoxypropanoylamino)butanediamide with MolForge

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Related Compounds

2-(2,5-dioxopyrrol-1-yl)-N-[1-(2-ethoxypropanoylamino)ethyl]propanamide
CID 58340888
methyl N-[1-[[1,4-bis[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 89072508
ethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 58841250
N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-methylpentanediamide;3-ethoxy-N-methylpropanamide
CID 123416040
N-acetyl-N'-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-2-(propanoylamino)butanediamide
CID 59481975
3-(2,5-dioxopyrrol-1-yl)-N-[2-(1-ethoxypropan-2-yloxy)ethyl]propanamide
CID 171530100
N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N'-[2-[3-(2-oxo-5-sulfanylidenepyrrol-1-yl)propanoylamino]ethyl]-3-(propanoylamino)pentanediamide
CID 118258460
4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoic acid
CID 146519750
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethyl]propanamide
CID 135174898
N-(2-aminoethyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 51341002
ethyl N-[1-[[1-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-5-[1-(2-methylpropanoylamino)ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 88859808
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(4-methyl-3-oxohexoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 71244238

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N'-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-2-(2-ethoxypropanoylamino)butanediamide?
The IUPAC name of N-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N'-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-2-(2-ethoxypropanoylamino)butanediamide (CID 157358473) is N-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N'-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-2-(2-ethoxypropanoylamino)butanediamide.
What is the SMILES notation for N-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N'-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-2-(2-ethoxypropanoylamino)butanediamide?
The canonical SMILES for N-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N'-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-2-(2-ethoxypropanoylamino)butanediamide is CCOC(C)C(=O)NC(CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)NC(C)NC(=O)C(C)N1C(=O)C=CC1=O.
What is the InChIKey of N-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N'-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-2-(2-ethoxypropanoylamino)butanediamide?
The InChIKey is BIJACOSOOABXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O10/c1-5-44-16(3)26(42)32-18(27(43)31-17(4)30-25(41)15(2)34-23(39)8-9-24(34)40)14-20(36)29-12-11-28-19(35)10-13-33-21(37)6-7-22(33)38/h6-9,15-18H,5,10-14H2,1-4H3,(H,28,35)(H,29,36)(H,30,41)(H,31,43)(H,32,42).
What are the key properties of N-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N'-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-2-(2-ethoxypropanoylamino)butanediamide?
N-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N'-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-2-(2-ethoxypropanoylamino)butanediamide has a molecular weight of 619.63 g/mol, XLogP of -3.27, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N'-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-2-(2-ethoxypropanoylamino)butanediamide is sourced from PubChem (CID 157358473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).