N-cyclopropyl-2-[(3S,15S,16S,20R)-2,14-dioxo-3-piperidin-1-yl-1,13-diazatricyclo[13.6.0.016,20]henicosan-12-yl]-2-oxoacetamide

C29H46N4O4 — CID 71068288

IUPACN-cyclopropyl-2-[(3S,15S,16S,20R)-2,14-dioxo-3-piperidin-1-yl-1,13-diazatricyclo[13.6.0.016,20]henicosan-12-yl]-2-oxoacetamide
SMILESO=C(NC1CC1)C(=O)C1CCCCCCCC[C@H](N2CCCCC2)C(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)N1
InChIInChI=1S/C29H46N4O4/c34-26(28(36)30-21-15-16-21)23-13-6-3-1-2-4-7-14-24(32-17-8-5-9-18-32)29(37)33-19-20-11-10-12-22(20)25(33)27(35)31-23/h20-25H,1-19H2,(H,30,36)(H,31,35)/t20-,22-,23?,24-,25-/m0/s1
InChIKeySAQWLTVPPZSLFQ-YCOFGKDHSA-N
MW514.71 g/mol
LogP2.93
Rot. Bonds4

About N-cyclopropyl-2-[(3S,15S,16S,20R)-2,14-dioxo-3-piperidin-1-yl-1,13-diazatricyclo[13.6.0.016,20]henicosan-12-yl]-2-oxoacetamide

N-cyclopropyl-2-[(3S,15S,16S,20R)-2,14-dioxo-3-piperidin-1-yl-1,13-diazatricyclo[13.6.0.016,20]henicosan-12-yl]-2-oxoacetamide (PubChem CID 71068288) has the molecular formula C29H46N4O4 and a molecular weight of 514.71 g/mol. Its IUPAC name is N-cyclopropyl-2-[(3S,15S,16S,20R)-2,14-dioxo-3-piperidin-1-yl-1,13-diazatricyclo[13.6.0.016,20]henicosan-12-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[(3S,15S,16S,20R)-2,14-dioxo-3-piperidin-1-yl-1,13-diazatricyclo[13.6.0.016,20]henicosan-12-yl]-2-oxoacetamide
PubChem CID71068288
Molecular FormulaC29H46N4O4
Molecular Weight514.71 g/mol
Exact Mass514.35
IUPAC NameN-cyclopropyl-2-[(3S,15S,16S,20R)-2,14-dioxo-3-piperidin-1-yl-1,13-diazatricyclo[13.6.0.016,20]henicosan-12-yl]-2-oxoacetamide
SMILESO=C(NC1CC1)C(=O)C1CCCCCCCC[C@H](N2CCCCC2)C(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)N1
InChIInChI=1S/C29H46N4O4/c34-26(28(36)30-21-15-16-21)23-13-6-3-1-2-4-7-14-24(32-17-8-5-9-18-32)29(37)33-19-20-11-10-12-22(20)25(33)27(35)31-23/h20-25H,1-19H2,(H,30,36)(H,31,35)/t20-,22-,23?,24-,25-/m0/s1
InChIKeySAQWLTVPPZSLFQ-YCOFGKDHSA-N
XLogP2.93
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.71
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[(3S,15S,16S,20R)-2,14-dioxo-3-piperidin-1-yl-1,13-diazatricyclo[13.6.0.016,20]henicosan-12-yl]-2-oxoacetamide?
The IUPAC name of N-cyclopropyl-2-[(3S,15S,16S,20R)-2,14-dioxo-3-piperidin-1-yl-1,13-diazatricyclo[13.6.0.016,20]henicosan-12-yl]-2-oxoacetamide (CID 71068288) is N-cyclopropyl-2-[(3S,15S,16S,20R)-2,14-dioxo-3-piperidin-1-yl-1,13-diazatricyclo[13.6.0.016,20]henicosan-12-yl]-2-oxoacetamide.
What is the SMILES notation for N-cyclopropyl-2-[(3S,15S,16S,20R)-2,14-dioxo-3-piperidin-1-yl-1,13-diazatricyclo[13.6.0.016,20]henicosan-12-yl]-2-oxoacetamide?
The canonical SMILES for N-cyclopropyl-2-[(3S,15S,16S,20R)-2,14-dioxo-3-piperidin-1-yl-1,13-diazatricyclo[13.6.0.016,20]henicosan-12-yl]-2-oxoacetamide is O=C(NC1CC1)C(=O)C1CCCCCCCC[C@H](N2CCCCC2)C(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)N1.
What is the InChIKey of N-cyclopropyl-2-[(3S,15S,16S,20R)-2,14-dioxo-3-piperidin-1-yl-1,13-diazatricyclo[13.6.0.016,20]henicosan-12-yl]-2-oxoacetamide?
The InChIKey is SAQWLTVPPZSLFQ-YCOFGKDHSA-N. The full InChI is InChI=1S/C29H46N4O4/c34-26(28(36)30-21-15-16-21)23-13-6-3-1-2-4-7-14-24(32-17-8-5-9-18-32)29(37)33-19-20-11-10-12-22(20)25(33)27(35)31-23/h20-25H,1-19H2,(H,30,36)(H,31,35)/t20-,22-,23?,24-,25-/m0/s1.
What are the key properties of N-cyclopropyl-2-[(3S,15S,16S,20R)-2,14-dioxo-3-piperidin-1-yl-1,13-diazatricyclo[13.6.0.016,20]henicosan-12-yl]-2-oxoacetamide?
N-cyclopropyl-2-[(3S,15S,16S,20R)-2,14-dioxo-3-piperidin-1-yl-1,13-diazatricyclo[13.6.0.016,20]henicosan-12-yl]-2-oxoacetamide has a molecular weight of 514.71 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[(3S,15S,16S,20R)-2,14-dioxo-3-piperidin-1-yl-1,13-diazatricyclo[13.6.0.016,20]henicosan-12-yl]-2-oxoacetamide is sourced from PubChem (CID 71068288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).