N-[3-[(2S,3R)-4-(5-oxohept-6-enoxy)-2,3-bis[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide

C29H47N3O8 — CID 147120393

IUPACN-[3-[(2S,3R)-4-(5-oxohept-6-enoxy)-2,3-bis[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide
SMILESC=CC(=O)CCCCOC[C@@H](OCCCNC(=O)C=C)[C@H](COCCCNC(=O)C=C)OCCCNC(=O)C=C
InChIInChI=1S/C29H47N3O8/c1-5-24(33)14-9-10-18-37-22-25(39-20-12-16-31-28(35)7-3)26(40-21-13-17-32-29(36)8-4)23-38-19-11-15-30-27(34)6-2/h5-8,25-26H,1-4,9-23H2,(H,30,34)(H,31,35)(H,32,36)/t25-,26+/m1/s1
InChIKeyBOGBCNIYGILLRN-FTJBHMTQSA-N
MW565.71 g/mol
LogP1.79
Rot. Bonds28

About N-[3-[(2S,3R)-4-(5-oxohept-6-enoxy)-2,3-bis[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide

N-[3-[(2S,3R)-4-(5-oxohept-6-enoxy)-2,3-bis[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide (PubChem CID 147120393) has the molecular formula C29H47N3O8 and a molecular weight of 565.71 g/mol. Its IUPAC name is N-[3-[(2S,3R)-4-(5-oxohept-6-enoxy)-2,3-bis[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[(2S,3R)-4-(5-oxohept-6-enoxy)-2,3-bis[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide
PubChem CID147120393
Molecular FormulaC29H47N3O8
Molecular Weight565.71 g/mol
Exact Mass565.34
IUPAC NameN-[3-[(2S,3R)-4-(5-oxohept-6-enoxy)-2,3-bis[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide
SMILESC=CC(=O)CCCCOC[C@@H](OCCCNC(=O)C=C)[C@H](COCCCNC(=O)C=C)OCCCNC(=O)C=C
InChIInChI=1S/C29H47N3O8/c1-5-24(33)14-9-10-18-37-22-25(39-20-12-16-31-28(35)7-3)26(40-21-13-17-32-29(36)8-4)23-38-19-11-15-30-27(34)6-2/h5-8,25-26H,1-4,9-23H2,(H,30,34)(H,31,35)(H,32,36)/t25-,26+/m1/s1
InChIKeyBOGBCNIYGILLRN-FTJBHMTQSA-N
XLogP1.79
TPSA141.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.71
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[(2S,3R)-4-(5-oxohept-6-enoxy)-2,3-bis[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S,3R)-4-(5-oxohept-6-enoxy)-2,3-bis[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide?
The IUPAC name of N-[3-[(2S,3R)-4-(5-oxohept-6-enoxy)-2,3-bis[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide (CID 147120393) is N-[3-[(2S,3R)-4-(5-oxohept-6-enoxy)-2,3-bis[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide.
What is the SMILES notation for N-[3-[(2S,3R)-4-(5-oxohept-6-enoxy)-2,3-bis[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide?
The canonical SMILES for N-[3-[(2S,3R)-4-(5-oxohept-6-enoxy)-2,3-bis[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide is C=CC(=O)CCCCOC[C@@H](OCCCNC(=O)C=C)[C@H](COCCCNC(=O)C=C)OCCCNC(=O)C=C.
What is the InChIKey of N-[3-[(2S,3R)-4-(5-oxohept-6-enoxy)-2,3-bis[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide?
The InChIKey is BOGBCNIYGILLRN-FTJBHMTQSA-N. The full InChI is InChI=1S/C29H47N3O8/c1-5-24(33)14-9-10-18-37-22-25(39-20-12-16-31-28(35)7-3)26(40-21-13-17-32-29(36)8-4)23-38-19-11-15-30-27(34)6-2/h5-8,25-26H,1-4,9-23H2,(H,30,34)(H,31,35)(H,32,36)/t25-,26+/m1/s1.
What are the key properties of N-[3-[(2S,3R)-4-(5-oxohept-6-enoxy)-2,3-bis[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide?
N-[3-[(2S,3R)-4-(5-oxohept-6-enoxy)-2,3-bis[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide has a molecular weight of 565.71 g/mol, XLogP of 1.79, 28 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S,3R)-4-(5-oxohept-6-enoxy)-2,3-bis[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide is sourced from PubChem (CID 147120393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).