tert-butyl N-[(3S,12S,15S,16R,18S)-17,17-dimethyl-12-oxamoyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-3-yl]carbamate

C26H42N4O6 — CID 25190648

IUPACtert-butyl N-[(3S,12S,15S,16R,18S)-17,17-dimethyl-12-oxamoyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCCCCC[C@@H](C(=O)C(N)=O)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C
InChIInChI=1S/C26H42N4O6/c1-25(2,3)36-24(35)29-17-13-11-9-7-6-8-10-12-16(20(31)21(27)32)28-22(33)19-18-15(26(18,4)5)14-30(19)23(17)34/h15-19H,6-14H2,1-5H3,(H2,27,32)(H,28,33)(H,29,35)/t15-,16-,17-,18-,19-/m0/s1
InChIKeyLOYOJPBSAFGCNM-VMXHOPILSA-N
MW506.64 g/mol
LogP2.04
Rot. Bonds3

About tert-butyl N-[(3S,12S,15S,16R,18S)-17,17-dimethyl-12-oxamoyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-3-yl]carbamate

tert-butyl N-[(3S,12S,15S,16R,18S)-17,17-dimethyl-12-oxamoyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-3-yl]carbamate (PubChem CID 25190648) has the molecular formula C26H42N4O6 and a molecular weight of 506.64 g/mol. Its IUPAC name is tert-butyl N-[(3S,12S,15S,16R,18S)-17,17-dimethyl-12-oxamoyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,12S,15S,16R,18S)-17,17-dimethyl-12-oxamoyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-3-yl]carbamate
PubChem CID25190648
Molecular FormulaC26H42N4O6
Molecular Weight506.64 g/mol
Exact Mass506.31
IUPAC Nametert-butyl N-[(3S,12S,15S,16R,18S)-17,17-dimethyl-12-oxamoyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCCCCC[C@@H](C(=O)C(N)=O)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C
InChIInChI=1S/C26H42N4O6/c1-25(2,3)36-24(35)29-17-13-11-9-7-6-8-10-12-16(20(31)21(27)32)28-22(33)19-18-15(26(18,4)5)14-30(19)23(17)34/h15-19H,6-14H2,1-5H3,(H2,27,32)(H,28,33)(H,29,35)/t15-,16-,17-,18-,19-/m0/s1
InChIKeyLOYOJPBSAFGCNM-VMXHOPILSA-N
XLogP2.04
TPSA147.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3S,12S,15S,16R,18S)-17,17-dimethyl-12-oxamoyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-3-yl]carbamate 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 tert-butyl N-[(3S,12S,15S,16R,18S)-17,17-dimethyl-12-oxamoyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,12S,15S,16R,18S)-17,17-dimethyl-12-oxamoyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-3-yl]carbamate (CID 25190648) is tert-butyl N-[(3S,12S,15S,16R,18S)-17,17-dimethyl-12-oxamoyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,12S,15S,16R,18S)-17,17-dimethyl-12-oxamoyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,12S,15S,16R,18S)-17,17-dimethyl-12-oxamoyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCCCCCC[C@@H](C(=O)C(N)=O)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C.
What is the InChIKey of tert-butyl N-[(3S,12S,15S,16R,18S)-17,17-dimethyl-12-oxamoyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-3-yl]carbamate?
The InChIKey is LOYOJPBSAFGCNM-VMXHOPILSA-N. The full InChI is InChI=1S/C26H42N4O6/c1-25(2,3)36-24(35)29-17-13-11-9-7-6-8-10-12-16(20(31)21(27)32)28-22(33)19-18-15(26(18,4)5)14-30(19)23(17)34/h15-19H,6-14H2,1-5H3,(H2,27,32)(H,28,33)(H,29,35)/t15-,16-,17-,18-,19-/m0/s1.
What are the key properties of tert-butyl N-[(3S,12S,15S,16R,18S)-17,17-dimethyl-12-oxamoyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-3-yl]carbamate?
tert-butyl N-[(3S,12S,15S,16R,18S)-17,17-dimethyl-12-oxamoyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-3-yl]carbamate has a molecular weight of 506.64 g/mol, XLogP of 2.04, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,12S,15S,16R,18S)-17,17-dimethyl-12-oxamoyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-3-yl]carbamate is sourced from PubChem (CID 25190648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).