N-[2,2-bis(hydroxymethyl)-3-(4-pyren-1-ylbutanoylamino)propyl]-4-pyren-1-ylbutanamide

C45H42N2O4 — CID 71346710

IUPACN-[2,2-bis(hydroxymethyl)-3-(4-pyren-1-ylbutanoylamino)propyl]-4-pyren-1-ylbutanamide
SMILESO=C(CCCc1ccc2ccc3cccc4ccc1c2c34)NCC(CO)(CO)CNC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C45H42N2O4/c48-27-45(28-49,25-46-39(50)11-3-5-29-13-15-35-19-17-31-7-1-9-33-21-23-37(29)43(35)41(31)33)26-47-40(51)12-4-6-30-14-16-36-20-18-32-8-2-10-34-22-24-38(30)44(36)42(32)34/h1-2,7-10,13-24,48-49H,3-6,11-12,25-28H2,(H,46,50)(H,47,51)
InChIKeyOFFWKBLENSMETE-UHFFFAOYSA-N
MW674.84 g/mol
LogP8.03
Rot. Bonds14

About N-[2,2-bis(hydroxymethyl)-3-(4-pyren-1-ylbutanoylamino)propyl]-4-pyren-1-ylbutanamide

N-[2,2-bis(hydroxymethyl)-3-(4-pyren-1-ylbutanoylamino)propyl]-4-pyren-1-ylbutanamide (PubChem CID 71346710) has the molecular formula C45H42N2O4 and a molecular weight of 674.84 g/mol. Its IUPAC name is N-[2,2-bis(hydroxymethyl)-3-(4-pyren-1-ylbutanoylamino)propyl]-4-pyren-1-ylbutanamide.

Molecular Properties

Compound NameN-[2,2-bis(hydroxymethyl)-3-(4-pyren-1-ylbutanoylamino)propyl]-4-pyren-1-ylbutanamide
PubChem CID71346710
Molecular FormulaC45H42N2O4
Molecular Weight674.84 g/mol
Exact Mass674.31
IUPAC NameN-[2,2-bis(hydroxymethyl)-3-(4-pyren-1-ylbutanoylamino)propyl]-4-pyren-1-ylbutanamide
SMILESO=C(CCCc1ccc2ccc3cccc4ccc1c2c34)NCC(CO)(CO)CNC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C45H42N2O4/c48-27-45(28-49,25-46-39(50)11-3-5-29-13-15-35-19-17-31-7-1-9-33-21-23-37(29)43(35)41(31)33)26-47-40(51)12-4-6-30-14-16-36-20-18-32-8-2-10-34-22-24-38(30)44(36)42(32)34/h1-2,7-10,13-24,48-49H,3-6,11-12,25-28H2,(H,46,50)(H,47,51)
InChIKeyOFFWKBLENSMETE-UHFFFAOYSA-N
XLogP8.03
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.84
LogP ≤ 58.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-[2,2-bis(hydroxymethyl)-3-(4-pyren-1-ylbutanoylamino)propyl]-4-pyren-1-ylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-pyren-1-yl-N-tetradecylbutanamide
CID 100986528
4-pyren-1-yl-N-[3-[2-[3-(4-pyren-1-ylbutanoylamino)propoxy]ethoxy]propyl]butanamide
CID 90292871
N-prop-2-ynyl-5-pyren-1-ylpentanamide
CID 102019675
1,2-dihydroxy-2-(hydroxymethyl)-6-pyren-1-ylhexan-3-one
CID 88671643
N-(4-pyren-1-ylbutyl)hexanamide
CID 173264566
4-pyren-1-ylbutanoic acid
CID 158173508
N-(1,3-dihydroxypropan-2-yl)-5-pyren-1-ylpentanamide
CID 155346566
N-(pyren-1-ylmethyl)hexanamide
CID 146294504
1-(22-pyren-1-yldocosyl)pyrene
CID 71394694
1-(7-pyren-1-ylheptyl)pyrene
CID 71394703
N-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-4-pyren-1-ylbutanamide
CID 6723013
N-cyclopenta-1,3-dien-1-yl-4-pyren-1-ylbutanamide
CID 177421250

Frequently Asked Questions

What is the IUPAC name of N-[2,2-bis(hydroxymethyl)-3-(4-pyren-1-ylbutanoylamino)propyl]-4-pyren-1-ylbutanamide?
The IUPAC name of N-[2,2-bis(hydroxymethyl)-3-(4-pyren-1-ylbutanoylamino)propyl]-4-pyren-1-ylbutanamide (CID 71346710) is N-[2,2-bis(hydroxymethyl)-3-(4-pyren-1-ylbutanoylamino)propyl]-4-pyren-1-ylbutanamide.
What is the SMILES notation for N-[2,2-bis(hydroxymethyl)-3-(4-pyren-1-ylbutanoylamino)propyl]-4-pyren-1-ylbutanamide?
The canonical SMILES for N-[2,2-bis(hydroxymethyl)-3-(4-pyren-1-ylbutanoylamino)propyl]-4-pyren-1-ylbutanamide is O=C(CCCc1ccc2ccc3cccc4ccc1c2c34)NCC(CO)(CO)CNC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of N-[2,2-bis(hydroxymethyl)-3-(4-pyren-1-ylbutanoylamino)propyl]-4-pyren-1-ylbutanamide?
The InChIKey is OFFWKBLENSMETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42N2O4/c48-27-45(28-49,25-46-39(50)11-3-5-29-13-15-35-19-17-31-7-1-9-33-21-23-37(29)43(35)41(31)33)26-47-40(51)12-4-6-30-14-16-36-20-18-32-8-2-10-34-22-24-38(30)44(36)42(32)34/h1-2,7-10,13-24,48-49H,3-6,11-12,25-28H2,(H,46,50)(H,47,51).
What are the key properties of N-[2,2-bis(hydroxymethyl)-3-(4-pyren-1-ylbutanoylamino)propyl]-4-pyren-1-ylbutanamide?
N-[2,2-bis(hydroxymethyl)-3-(4-pyren-1-ylbutanoylamino)propyl]-4-pyren-1-ylbutanamide has a molecular weight of 674.84 g/mol, XLogP of 8.03, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-bis(hydroxymethyl)-3-(4-pyren-1-ylbutanoylamino)propyl]-4-pyren-1-ylbutanamide is sourced from PubChem (CID 71346710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).