N-[2-[bis[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]amino]ethyl]-4-(2,5-dioxopyrrol-1-yl)butanamide

C30H39N7O9 — CID 15755512

IUPACN-[2-[bis[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]amino]ethyl]-4-(2,5-dioxopyrrol-1-yl)butanamide
SMILESO=C(CCCN1C(=O)C=CC1=O)NCCN(CCNC(=O)CCCN1C(=O)C=CC1=O)CCNC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C30H39N7O9/c38-22(4-1-16-35-25(41)7-8-26(35)42)31-13-19-34(20-14-32-23(39)5-2-17-36-27(43)9-10-28(36)44)21-15-33-24(40)6-3-18-37-29(45)11-12-30(37)46/h7-12H,1-6,13-21H2,(H,31,38)(H,32,39)(H,33,40)
InChIKeyHDNIEDJLQVWHIA-UHFFFAOYSA-N
MW641.68 g/mol
LogP-2.25
Rot. Bonds21

About N-[2-[bis[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]amino]ethyl]-4-(2,5-dioxopyrrol-1-yl)butanamide

N-[2-[bis[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]amino]ethyl]-4-(2,5-dioxopyrrol-1-yl)butanamide (PubChem CID 15755512) has the molecular formula C30H39N7O9 and a molecular weight of 641.68 g/mol. Its IUPAC name is N-[2-[bis[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]amino]ethyl]-4-(2,5-dioxopyrrol-1-yl)butanamide.

Molecular Properties

Compound NameN-[2-[bis[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]amino]ethyl]-4-(2,5-dioxopyrrol-1-yl)butanamide
PubChem CID15755512
Molecular FormulaC30H39N7O9
Molecular Weight641.68 g/mol
Exact Mass641.28
IUPAC NameN-[2-[bis[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]amino]ethyl]-4-(2,5-dioxopyrrol-1-yl)butanamide
SMILESO=C(CCCN1C(=O)C=CC1=O)NCCN(CCNC(=O)CCCN1C(=O)C=CC1=O)CCNC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C30H39N7O9/c38-22(4-1-16-35-25(41)7-8-26(35)42)31-13-19-34(20-14-32-23(39)5-2-17-36-27(43)9-10-28(36)44)21-15-33-24(40)6-3-18-37-29(45)11-12-30(37)46/h7-12H,1-6,13-21H2,(H,31,38)(H,32,39)(H,33,40)
InChIKeyHDNIEDJLQVWHIA-UHFFFAOYSA-N
XLogP-2.25
TPSA202.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.68
LogP ≤ 5-2.25
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-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]amino]ethyl]-4-(2,5-dioxopyrrol-1-yl)butanamide?
The IUPAC name of N-[2-[bis[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]amino]ethyl]-4-(2,5-dioxopyrrol-1-yl)butanamide (CID 15755512) is N-[2-[bis[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]amino]ethyl]-4-(2,5-dioxopyrrol-1-yl)butanamide.
What is the SMILES notation for N-[2-[bis[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]amino]ethyl]-4-(2,5-dioxopyrrol-1-yl)butanamide?
The canonical SMILES for N-[2-[bis[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]amino]ethyl]-4-(2,5-dioxopyrrol-1-yl)butanamide is O=C(CCCN1C(=O)C=CC1=O)NCCN(CCNC(=O)CCCN1C(=O)C=CC1=O)CCNC(=O)CCCN1C(=O)C=CC1=O.
What is the InChIKey of N-[2-[bis[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]amino]ethyl]-4-(2,5-dioxopyrrol-1-yl)butanamide?
The InChIKey is HDNIEDJLQVWHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O9/c38-22(4-1-16-35-25(41)7-8-26(35)42)31-13-19-34(20-14-32-23(39)5-2-17-36-27(43)9-10-28(36)44)21-15-33-24(40)6-3-18-37-29(45)11-12-30(37)46/h7-12H,1-6,13-21H2,(H,31,38)(H,32,39)(H,33,40).
What are the key properties of N-[2-[bis[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]amino]ethyl]-4-(2,5-dioxopyrrol-1-yl)butanamide?
N-[2-[bis[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]amino]ethyl]-4-(2,5-dioxopyrrol-1-yl)butanamide has a molecular weight of 641.68 g/mol, XLogP of -2.25, 21 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]amino]ethyl]-4-(2,5-dioxopyrrol-1-yl)butanamide is sourced from PubChem (CID 15755512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).