tert-butyl N-[(3S,14S,17S,18R,20S)-19,19-dimethyl-2,8,16-trioxo-14-[2-oxo-2-(prop-2-enylamino)acetyl]-7-oxa-1,9,15-triazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate

C29H45N5O8 — CID 25190688

IUPACtert-butyl N-[(3S,14S,17S,18R,20S)-19,19-dimethyl-2,8,16-trioxo-14-[2-oxo-2-(prop-2-enylamino)acetyl]-7-oxa-1,9,15-triazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate
SMILESC=CCNC(=O)C(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C
InChIInChI=1S/C29H45N5O8/c1-7-13-30-24(37)22(35)18-11-8-9-14-31-26(39)41-15-10-12-19(33-27(40)42-28(2,3)4)25(38)34-16-17-20(29(17,5)6)21(34)23(36)32-18/h7,17-21H,1,8-16H2,2-6H3,(H,30,37)(H,31,39)(H,32,36)(H,33,40)/t17-,18-,19-,20-,21-/m0/s1
InChIKeyWIPUVGVYMJVDAP-SXYSDOLCSA-N
MW591.71 g/mol
LogP1.41
Rot. Bonds5

About tert-butyl N-[(3S,14S,17S,18R,20S)-19,19-dimethyl-2,8,16-trioxo-14-[2-oxo-2-(prop-2-enylamino)acetyl]-7-oxa-1,9,15-triazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate

tert-butyl N-[(3S,14S,17S,18R,20S)-19,19-dimethyl-2,8,16-trioxo-14-[2-oxo-2-(prop-2-enylamino)acetyl]-7-oxa-1,9,15-triazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate (PubChem CID 25190688) has the molecular formula C29H45N5O8 and a molecular weight of 591.71 g/mol. Its IUPAC name is tert-butyl N-[(3S,14S,17S,18R,20S)-19,19-dimethyl-2,8,16-trioxo-14-[2-oxo-2-(prop-2-enylamino)acetyl]-7-oxa-1,9,15-triazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,14S,17S,18R,20S)-19,19-dimethyl-2,8,16-trioxo-14-[2-oxo-2-(prop-2-enylamino)acetyl]-7-oxa-1,9,15-triazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate
PubChem CID25190688
Molecular FormulaC29H45N5O8
Molecular Weight591.71 g/mol
Exact Mass591.33
IUPAC Nametert-butyl N-[(3S,14S,17S,18R,20S)-19,19-dimethyl-2,8,16-trioxo-14-[2-oxo-2-(prop-2-enylamino)acetyl]-7-oxa-1,9,15-triazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate
SMILESC=CCNC(=O)C(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C
InChIInChI=1S/C29H45N5O8/c1-7-13-30-24(37)22(35)18-11-8-9-14-31-26(39)41-15-10-12-19(33-27(40)42-28(2,3)4)25(38)34-16-17-20(29(17,5)6)21(34)23(36)32-18/h7,17-21H,1,8-16H2,2-6H3,(H,30,37)(H,31,39)(H,32,36)(H,33,40)/t17-,18-,19-,20-,21-/m0/s1
InChIKeyWIPUVGVYMJVDAP-SXYSDOLCSA-N
XLogP1.41
TPSA172.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.71
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3S,14S,17S,18R,20S)-19,19-dimethyl-2,8,16-trioxo-14-[2-oxo-2-(prop-2-enylamino)acetyl]-7-oxa-1,9,15-triazatricyclo[15.4.0.018,20]henicosan-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,14S,17S,18R,20S)-19,19-dimethyl-2,8,16-trioxo-14-[2-oxo-2-(prop-2-enylamino)acetyl]-7-oxa-1,9,15-triazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,14S,17S,18R,20S)-19,19-dimethyl-2,8,16-trioxo-14-[2-oxo-2-(prop-2-enylamino)acetyl]-7-oxa-1,9,15-triazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate (CID 25190688) is tert-butyl N-[(3S,14S,17S,18R,20S)-19,19-dimethyl-2,8,16-trioxo-14-[2-oxo-2-(prop-2-enylamino)acetyl]-7-oxa-1,9,15-triazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,14S,17S,18R,20S)-19,19-dimethyl-2,8,16-trioxo-14-[2-oxo-2-(prop-2-enylamino)acetyl]-7-oxa-1,9,15-triazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,14S,17S,18R,20S)-19,19-dimethyl-2,8,16-trioxo-14-[2-oxo-2-(prop-2-enylamino)acetyl]-7-oxa-1,9,15-triazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate is C=CCNC(=O)C(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C.
What is the InChIKey of tert-butyl N-[(3S,14S,17S,18R,20S)-19,19-dimethyl-2,8,16-trioxo-14-[2-oxo-2-(prop-2-enylamino)acetyl]-7-oxa-1,9,15-triazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate?
The InChIKey is WIPUVGVYMJVDAP-SXYSDOLCSA-N. The full InChI is InChI=1S/C29H45N5O8/c1-7-13-30-24(37)22(35)18-11-8-9-14-31-26(39)41-15-10-12-19(33-27(40)42-28(2,3)4)25(38)34-16-17-20(29(17,5)6)21(34)23(36)32-18/h7,17-21H,1,8-16H2,2-6H3,(H,30,37)(H,31,39)(H,32,36)(H,33,40)/t17-,18-,19-,20-,21-/m0/s1.
What are the key properties of tert-butyl N-[(3S,14S,17S,18R,20S)-19,19-dimethyl-2,8,16-trioxo-14-[2-oxo-2-(prop-2-enylamino)acetyl]-7-oxa-1,9,15-triazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate?
tert-butyl N-[(3S,14S,17S,18R,20S)-19,19-dimethyl-2,8,16-trioxo-14-[2-oxo-2-(prop-2-enylamino)acetyl]-7-oxa-1,9,15-triazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate has a molecular weight of 591.71 g/mol, XLogP of 1.41, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,14S,17S,18R,20S)-19,19-dimethyl-2,8,16-trioxo-14-[2-oxo-2-(prop-2-enylamino)acetyl]-7-oxa-1,9,15-triazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate is sourced from PubChem (CID 25190688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).