tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-[2-oxo-2-(prop-2-enylamino)acetyl]-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate

C29H46N4O7 — CID 16756000

IUPACtert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-[2-oxo-2-(prop-2-enylamino)acetyl]-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate
SMILESC=CCNC(=O)C(=O)[C@@H]1CCCCCCCOC[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/C29H46N4O7/c1-7-14-30-25(36)23(34)19-13-11-9-8-10-12-15-39-17-20(32-27(38)40-28(2,3)4)26(37)33-16-18-21(29(18,5)6)22(33)24(35)31-19/h7,18-22H,1,8-17H2,2-6H3,(H,30,36)(H,31,35)(H,32,38)/t18-,19-,20-,21-,22-/m0/s1
InChIKeyZHURZEVUEVEVIK-YFNVTMOMSA-N
MW562.71 g/mol
LogP2.09
Rot. Bonds5

About tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-[2-oxo-2-(prop-2-enylamino)acetyl]-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate

tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-[2-oxo-2-(prop-2-enylamino)acetyl]-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate (PubChem CID 16756000) has the molecular formula C29H46N4O7 and a molecular weight of 562.71 g/mol. Its IUPAC name is tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-[2-oxo-2-(prop-2-enylamino)acetyl]-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-[2-oxo-2-(prop-2-enylamino)acetyl]-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate
PubChem CID16756000
Molecular FormulaC29H46N4O7
Molecular Weight562.71 g/mol
Exact Mass562.34
IUPAC Nametert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-[2-oxo-2-(prop-2-enylamino)acetyl]-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate
SMILESC=CCNC(=O)C(=O)[C@@H]1CCCCCCCOC[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/C29H46N4O7/c1-7-14-30-25(36)23(34)19-13-11-9-8-10-12-15-39-17-20(32-27(38)40-28(2,3)4)26(37)33-16-18-21(29(18,5)6)22(33)24(35)31-19/h7,18-22H,1,8-17H2,2-6H3,(H,30,36)(H,31,35)(H,32,38)/t18-,19-,20-,21-,22-/m0/s1
InChIKeyZHURZEVUEVEVIK-YFNVTMOMSA-N
XLogP2.09
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.71
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-[2-oxo-2-(prop-2-enylamino)acetyl]-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-[2-oxo-2-(prop-2-enylamino)acetyl]-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-[2-oxo-2-(prop-2-enylamino)acetyl]-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate (CID 16756000) is tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-[2-oxo-2-(prop-2-enylamino)acetyl]-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-[2-oxo-2-(prop-2-enylamino)acetyl]-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-[2-oxo-2-(prop-2-enylamino)acetyl]-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate is C=CCNC(=O)C(=O)[C@@H]1CCCCCCCOC[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,13S,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-[2-oxo-2-(prop-2-enylamino)acetyl]-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate?
The InChIKey is ZHURZEVUEVEVIK-YFNVTMOMSA-N. The full InChI is InChI=1S/C29H46N4O7/c1-7-14-30-25(36)23(34)19-13-11-9-8-10-12-15-39-17-20(32-27(38)40-28(2,3)4)26(37)33-16-18-21(29(18,5)6)22(33)24(35)31-19/h7,18-22H,1,8-17H2,2-6H3,(H,30,36)(H,31,35)(H,32,38)/t18-,19-,20-,21-,22-/m0/s1.
What are the key properties of tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-[2-oxo-2-(prop-2-enylamino)acetyl]-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate?
tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-[2-oxo-2-(prop-2-enylamino)acetyl]-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate has a molecular weight of 562.71 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-[2-oxo-2-(prop-2-enylamino)acetyl]-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate is sourced from PubChem (CID 16756000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).