tert-butyl N-(3-methoxypropyl)-N-[1-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]ethyl]carbamate

C35H44BN3O6 — CID 123874780

IUPACtert-butyl N-(3-methoxypropyl)-N-[1-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]ethyl]carbamate
SMILESCOCCCN(C(=O)OC(C)(C)C)C(C)c1nc2c(ccc3cc4c(cc32)OCc2cc(B3OC(C)(C)C(C)(C)O3)ccc2-4)[nH]1
InChIInChI=1S/C35H44BN3O6/c1-21(39(15-10-16-41-9)32(40)43-33(2,3)4)31-37-28-14-11-22-18-27-25-13-12-24(36-44-34(5,6)35(7,8)45-36)17-23(25)20-42-29(27)19-26(22)30(28)38-31/h11-14,17-19,21H,10,15-16,20H2,1-9H3,(H,37,38)
InChIKeyLSNRAVVIZZIOFB-UHFFFAOYSA-N
MW613.56 g/mol
LogP6.91
Rot. Bonds7

About tert-butyl N-(3-methoxypropyl)-N-[1-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]ethyl]carbamate

tert-butyl N-(3-methoxypropyl)-N-[1-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]ethyl]carbamate (PubChem CID 123874780) has the molecular formula C35H44BN3O6 and a molecular weight of 613.56 g/mol. Its IUPAC name is tert-butyl N-(3-methoxypropyl)-N-[1-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-methoxypropyl)-N-[1-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]ethyl]carbamate
PubChem CID123874780
Molecular FormulaC35H44BN3O6
Molecular Weight613.56 g/mol
Exact Mass613.33
IUPAC Nametert-butyl N-(3-methoxypropyl)-N-[1-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]ethyl]carbamate
SMILESCOCCCN(C(=O)OC(C)(C)C)C(C)c1nc2c(ccc3cc4c(cc32)OCc2cc(B3OC(C)(C)C(C)(C)O3)ccc2-4)[nH]1
InChIInChI=1S/C35H44BN3O6/c1-21(39(15-10-16-41-9)32(40)43-33(2,3)4)31-37-28-14-11-22-18-27-25-13-12-24(36-44-34(5,6)35(7,8)45-36)17-23(25)20-42-29(27)19-26(22)30(28)38-31/h11-14,17-19,21H,10,15-16,20H2,1-9H3,(H,37,38)
InChIKeyLSNRAVVIZZIOFB-UHFFFAOYSA-N
XLogP6.91
TPSA95.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.56
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-(3-methoxypropyl)-N-[1-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-methoxypropyl)-N-[1-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-(3-methoxypropyl)-N-[1-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]ethyl]carbamate (CID 123874780) is tert-butyl N-(3-methoxypropyl)-N-[1-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-(3-methoxypropyl)-N-[1-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-(3-methoxypropyl)-N-[1-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]ethyl]carbamate is COCCCN(C(=O)OC(C)(C)C)C(C)c1nc2c(ccc3cc4c(cc32)OCc2cc(B3OC(C)(C)C(C)(C)O3)ccc2-4)[nH]1.
What is the InChIKey of tert-butyl N-(3-methoxypropyl)-N-[1-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]ethyl]carbamate?
The InChIKey is LSNRAVVIZZIOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44BN3O6/c1-21(39(15-10-16-41-9)32(40)43-33(2,3)4)31-37-28-14-11-22-18-27-25-13-12-24(36-44-34(5,6)35(7,8)45-36)17-23(25)20-42-29(27)19-26(22)30(28)38-31/h11-14,17-19,21H,10,15-16,20H2,1-9H3,(H,37,38).
What are the key properties of tert-butyl N-(3-methoxypropyl)-N-[1-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]ethyl]carbamate?
tert-butyl N-(3-methoxypropyl)-N-[1-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]ethyl]carbamate has a molecular weight of 613.56 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-methoxypropyl)-N-[1-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]ethyl]carbamate is sourced from PubChem (CID 123874780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).