N,N'-bis[1-[[1-[[1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide

C35H50N10O12 — CID 78323924

IUPACN,N'-bis[1-[[1-[[1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide
SMILESCC(NC(=O)CCCC(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NCCN1C(=O)C=CC1=O)C(=O)NC(C)C(=O)NC(C)C(=O)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C35H50N10O12/c1-18(30(52)36-14-16-44-26(48)10-11-27(44)49)40-34(56)22(5)42-32(54)20(3)38-24(46)8-7-9-25(47)39-21(4)33(55)43-23(6)35(57)41-19(2)31(53)37-15-17-45-28(50)12-13-29(45)51/h10-13,18-23H,7-9,14-17H2,1-6H3,(H,36,52)(H,37,53)(H,38,46)(H,39,47)(H,40,56)(H,41,57)(H,42,54)(H,43,55)
InChIKeyKDRHHVQOCRNXQZ-UHFFFAOYSA-N
MW802.84 g/mol
LogP-4.73
Rot. Bonds22

About N,N'-bis[1-[[1-[[1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide

N,N'-bis[1-[[1-[[1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide (PubChem CID 78323924) has the molecular formula C35H50N10O12 and a molecular weight of 802.84 g/mol. Its IUPAC name is N,N'-bis[1-[[1-[[1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide.

Molecular Properties

Compound NameN,N'-bis[1-[[1-[[1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide
PubChem CID78323924
Molecular FormulaC35H50N10O12
Molecular Weight802.84 g/mol
Exact Mass802.36
IUPAC NameN,N'-bis[1-[[1-[[1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide
SMILESCC(NC(=O)CCCC(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NCCN1C(=O)C=CC1=O)C(=O)NC(C)C(=O)NC(C)C(=O)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C35H50N10O12/c1-18(30(52)36-14-16-44-26(48)10-11-27(44)49)40-34(56)22(5)42-32(54)20(3)38-24(46)8-7-9-25(47)39-21(4)33(55)43-23(6)35(57)41-19(2)31(53)37-15-17-45-28(50)12-13-29(45)51/h10-13,18-23H,7-9,14-17H2,1-6H3,(H,36,52)(H,37,53)(H,38,46)(H,39,47)(H,40,56)(H,41,57)(H,42,54)(H,43,55)
InChIKeyKDRHHVQOCRNXQZ-UHFFFAOYSA-N
XLogP-4.73
TPSA307.56 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.84
LogP ≤ 5-4.73
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N,N'-bis[1-[[1-[[1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[1-[[1-[[1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide?
The IUPAC name of N,N'-bis[1-[[1-[[1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide (CID 78323924) is N,N'-bis[1-[[1-[[1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide.
What is the SMILES notation for N,N'-bis[1-[[1-[[1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide?
The canonical SMILES for N,N'-bis[1-[[1-[[1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide is CC(NC(=O)CCCC(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NCCN1C(=O)C=CC1=O)C(=O)NC(C)C(=O)NC(C)C(=O)NCCN1C(=O)C=CC1=O.
What is the InChIKey of N,N'-bis[1-[[1-[[1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide?
The InChIKey is KDRHHVQOCRNXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N10O12/c1-18(30(52)36-14-16-44-26(48)10-11-27(44)49)40-34(56)22(5)42-32(54)20(3)38-24(46)8-7-9-25(47)39-21(4)33(55)43-23(6)35(57)41-19(2)31(53)37-15-17-45-28(50)12-13-29(45)51/h10-13,18-23H,7-9,14-17H2,1-6H3,(H,36,52)(H,37,53)(H,38,46)(H,39,47)(H,40,56)(H,41,57)(H,42,54)(H,43,55).
What are the key properties of N,N'-bis[1-[[1-[[1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide?
N,N'-bis[1-[[1-[[1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide has a molecular weight of 802.84 g/mol, XLogP of -4.73, 22 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[1-[[1-[[1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide is sourced from PubChem (CID 78323924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).