tert-butyl N-[(3S,13S,16S)-13-(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate

C30H50BN3O7 — CID 70298914

IUPACtert-butyl N-[(3S,13S,16S)-13-(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1COCCCCCCC[C@H](B2OC3CC4CC(C3O2)C4(C)C)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C30H50BN3O7/c1-29(2,3)39-28(37)32-21-18-38-15-10-8-6-7-9-13-24(33-26(35)22-12-11-14-34(22)27(21)36)31-40-23-17-19-16-20(25(23)41-31)30(19,4)5/h19-25H,6-18H2,1-5H3,(H,32,37)(H,33,35)/t19?,20?,21-,22-,23?,24+,25?/m0/s1
InChIKeyXDXXAXWMTSWXSA-ZLUCKOLISA-N
MW575.56 g/mol
LogP3.60
Rot. Bonds2

About tert-butyl N-[(3S,13S,16S)-13-(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate

tert-butyl N-[(3S,13S,16S)-13-(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate (PubChem CID 70298914) has the molecular formula C30H50BN3O7 and a molecular weight of 575.56 g/mol. Its IUPAC name is tert-butyl N-[(3S,13S,16S)-13-(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,13S,16S)-13-(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate
PubChem CID70298914
Molecular FormulaC30H50BN3O7
Molecular Weight575.56 g/mol
Exact Mass575.37
IUPAC Nametert-butyl N-[(3S,13S,16S)-13-(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1COCCCCCCC[C@H](B2OC3CC4CC(C3O2)C4(C)C)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C30H50BN3O7/c1-29(2,3)39-28(37)32-21-18-38-15-10-8-6-7-9-13-24(33-26(35)22-12-11-14-34(22)27(21)36)31-40-23-17-19-16-20(25(23)41-31)30(19,4)5/h19-25H,6-18H2,1-5H3,(H,32,37)(H,33,35)/t19?,20?,21-,22-,23?,24+,25?/m0/s1
InChIKeyXDXXAXWMTSWXSA-ZLUCKOLISA-N
XLogP3.60
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.56
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3S,13S,16S)-13-(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,13S,16S)-13-(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,13S,16S)-13-(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate (CID 70298914) is tert-butyl N-[(3S,13S,16S)-13-(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,13S,16S)-13-(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,13S,16S)-13-(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1COCCCCCCC[C@H](B2OC3CC4CC(C3O2)C4(C)C)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of tert-butyl N-[(3S,13S,16S)-13-(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate?
The InChIKey is XDXXAXWMTSWXSA-ZLUCKOLISA-N. The full InChI is InChI=1S/C30H50BN3O7/c1-29(2,3)39-28(37)32-21-18-38-15-10-8-6-7-9-13-24(33-26(35)22-12-11-14-34(22)27(21)36)31-40-23-17-19-16-20(25(23)41-31)30(19,4)5/h19-25H,6-18H2,1-5H3,(H,32,37)(H,33,35)/t19?,20?,21-,22-,23?,24+,25?/m0/s1.
What are the key properties of tert-butyl N-[(3S,13S,16S)-13-(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate?
tert-butyl N-[(3S,13S,16S)-13-(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate has a molecular weight of 575.56 g/mol, XLogP of 3.60, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,13S,16S)-13-(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate is sourced from PubChem (CID 70298914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).