N-[2-[bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]amino]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide

C27H33N7O9 — CID 59281656

IUPACN-[2-[bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]amino]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
SMILESO=C(CCN1C(=O)C=CC1=O)NCCN(CCNC(=O)CCN1C(=O)C=CC1=O)CCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C27H33N7O9/c35-19(7-13-32-22(38)1-2-23(32)39)28-10-16-31(17-11-29-20(36)8-14-33-24(40)3-4-25(33)41)18-12-30-21(37)9-15-34-26(42)5-6-27(34)43/h1-6H,7-18H2,(H,28,35)(H,29,36)(H,30,37)
InChIKeyTWVPVQYDIYFYRO-UHFFFAOYSA-N
MW599.60 g/mol
LogP-3.42
Rot. Bonds18

About N-[2-[bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]amino]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide

N-[2-[bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]amino]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (PubChem CID 59281656) has the molecular formula C27H33N7O9 and a molecular weight of 599.60 g/mol. Its IUPAC name is N-[2-[bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]amino]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-[bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]amino]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
PubChem CID59281656
Molecular FormulaC27H33N7O9
Molecular Weight599.60 g/mol
Exact Mass599.23
IUPAC NameN-[2-[bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]amino]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
SMILESO=C(CCN1C(=O)C=CC1=O)NCCN(CCNC(=O)CCN1C(=O)C=CC1=O)CCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C27H33N7O9/c35-19(7-13-32-22(38)1-2-23(32)39)28-10-16-31(17-11-29-20(36)8-14-33-24(40)3-4-25(33)41)18-12-30-21(37)9-15-34-26(42)5-6-27(34)43/h1-6H,7-18H2,(H,28,35)(H,29,36)(H,30,37)
InChIKeyTWVPVQYDIYFYRO-UHFFFAOYSA-N
XLogP-3.42
TPSA202.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.60
LogP ≤ 5-3.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]amino]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
The IUPAC name of N-[2-[bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]amino]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (CID 59281656) is N-[2-[bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]amino]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide.
What is the SMILES notation for N-[2-[bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]amino]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
The canonical SMILES for N-[2-[bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]amino]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is O=C(CCN1C(=O)C=CC1=O)NCCN(CCNC(=O)CCN1C(=O)C=CC1=O)CCNC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of N-[2-[bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]amino]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
The InChIKey is TWVPVQYDIYFYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O9/c35-19(7-13-32-22(38)1-2-23(32)39)28-10-16-31(17-11-29-20(36)8-14-33-24(40)3-4-25(33)41)18-12-30-21(37)9-15-34-26(42)5-6-27(34)43/h1-6H,7-18H2,(H,28,35)(H,29,36)(H,30,37).
What are the key properties of N-[2-[bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]amino]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
N-[2-[bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]amino]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide has a molecular weight of 599.60 g/mol, XLogP of -3.42, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]amino]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is sourced from PubChem (CID 59281656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).