tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,6,15-trioxo-13-[2-oxo-2-(prop-2-enylamino)acetyl]-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate

C30H46N4O7 — CID 25190689

IUPACtert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,6,15-trioxo-13-[2-oxo-2-(prop-2-enylamino)acetyl]-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate
SMILESC=CCNC(=O)C(=O)[C@@H]1CCCCCCC(=O)CC[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/C30H46N4O7/c1-7-16-31-26(38)24(36)20-13-11-9-8-10-12-18(35)14-15-21(33-28(40)41-29(2,3)4)27(39)34-17-19-22(30(19,5)6)23(34)25(37)32-20/h7,19-23H,1,8-17H2,2-6H3,(H,31,38)(H,32,37)(H,33,40)/t19-,20-,21-,22-,23-/m0/s1
InChIKeyBJZFUDOPEUIYJS-VUBDRERZSA-N
MW574.72 g/mol
LogP2.42
Rot. Bonds5

About tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,6,15-trioxo-13-[2-oxo-2-(prop-2-enylamino)acetyl]-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate

tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,6,15-trioxo-13-[2-oxo-2-(prop-2-enylamino)acetyl]-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate (PubChem CID 25190689) has the molecular formula C30H46N4O7 and a molecular weight of 574.72 g/mol. Its IUPAC name is tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,6,15-trioxo-13-[2-oxo-2-(prop-2-enylamino)acetyl]-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-2,6,15-trioxo-13-[2-oxo-2-(prop-2-enylamino)acetyl]-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate
PubChem CID25190689
Molecular FormulaC30H46N4O7
Molecular Weight574.72 g/mol
Exact Mass574.34
IUPAC Nametert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,6,15-trioxo-13-[2-oxo-2-(prop-2-enylamino)acetyl]-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate
SMILESC=CCNC(=O)C(=O)[C@@H]1CCCCCCC(=O)CC[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/C30H46N4O7/c1-7-16-31-26(38)24(36)20-13-11-9-8-10-12-18(35)14-15-21(33-28(40)41-29(2,3)4)27(39)34-17-19-22(30(19,5)6)23(34)25(37)32-20/h7,19-23H,1,8-17H2,2-6H3,(H,31,38)(H,32,37)(H,33,40)/t19-,20-,21-,22-,23-/m0/s1
InChIKeyBJZFUDOPEUIYJS-VUBDRERZSA-N
XLogP2.42
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.72
LogP ≤ 52.42
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-2,6,15-trioxo-13-[2-oxo-2-(prop-2-enylamino)acetyl]-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-2,6,15-trioxo-13-[2-oxo-2-(prop-2-enylamino)acetyl]-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-2,6,15-trioxo-13-[2-oxo-2-(prop-2-enylamino)acetyl]-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate (CID 25190689) is tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,6,15-trioxo-13-[2-oxo-2-(prop-2-enylamino)acetyl]-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-2,6,15-trioxo-13-[2-oxo-2-(prop-2-enylamino)acetyl]-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-2,6,15-trioxo-13-[2-oxo-2-(prop-2-enylamino)acetyl]-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate is C=CCNC(=O)C(=O)[C@@H]1CCCCCCC(=O)CC[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-2,6,15-trioxo-13-[2-oxo-2-(prop-2-enylamino)acetyl]-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate?
The InChIKey is BJZFUDOPEUIYJS-VUBDRERZSA-N. The full InChI is InChI=1S/C30H46N4O7/c1-7-16-31-26(38)24(36)20-13-11-9-8-10-12-18(35)14-15-21(33-28(40)41-29(2,3)4)27(39)34-17-19-22(30(19,5)6)23(34)25(37)32-20/h7,19-23H,1,8-17H2,2-6H3,(H,31,38)(H,32,37)(H,33,40)/t19-,20-,21-,22-,23-/m0/s1.
What are the key properties of tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,6,15-trioxo-13-[2-oxo-2-(prop-2-enylamino)acetyl]-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate?
tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,6,15-trioxo-13-[2-oxo-2-(prop-2-enylamino)acetyl]-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate has a molecular weight of 574.72 g/mol, XLogP of 2.42, 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-2,6,15-trioxo-13-[2-oxo-2-(prop-2-enylamino)acetyl]-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate is sourced from PubChem (CID 25190689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).