tert-butyl N-[2-methyl-4-[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]butyl]carbamate

About tert-butyl N-[2-methyl-4-[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]butyl]carbamate

tert-butyl N-[2-methyl-4-[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]butyl]carbamate (PubChem CID 123174338) has the molecular formula C34H42BN3O5 and a molecular weight of 583.54 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-4-[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]butyl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[2-methyl-4-[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]butyl]carbamate
PubChem CID	123174338
Molecular Formula	C34H42BN3O5
Molecular Weight	583.54 g/mol
Exact Mass	583.32
IUPAC Name	tert-butyl N-[2-methyl-4-[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]butyl]carbamate
SMILES	CC(CCc1nc2c(ccc3cc4c(cc32)OCc2cc(B3OC(C)(C)C(C)(C)O3)ccc2-4)[nH]1)CNC(=O)OC(C)(C)C
InChI	InChI=1S/C34H42BN3O5/c1-20(18-36-31(39)41-32(2,3)4)9-14-29-37-27-13-10-21-16-26-24-12-11-23(35-42-33(5,6)34(7,8)43-35)15-22(24)19-40-28(26)17-25(21)30(27)38-29/h10-13,15-17,20H,9,14,18-19H2,1-8H3,(H,36,39)(H,37,38)
InChIKey	HRGVYOZAQVUTFE-UHFFFAOYSA-N
XLogP	6.67
TPSA	94.70 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.54
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-4-[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]butyl]carbamate?

The IUPAC name of tert-butyl N-[2-methyl-4-[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]butyl]carbamate (CID 123174338) is tert-butyl N-[2-methyl-4-[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]butyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-methyl-4-[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]butyl]carbamate?

The canonical SMILES for tert-butyl N-[2-methyl-4-[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]butyl]carbamate is CC(CCc1nc2c(ccc3cc4c(cc32)OCc2cc(B3OC(C)(C)C(C)(C)O3)ccc2-4)[nH]1)CNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-methyl-4-[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]butyl]carbamate?

The InChIKey is HRGVYOZAQVUTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42BN3O5/c1-20(18-36-31(39)41-32(2,3)4)9-14-29-37-27-13-10-21-16-26-24-12-11-23(35-42-33(5,6)34(7,8)43-35)15-22(24)19-40-28(26)17-25(21)30(27)38-29/h10-13,15-17,20H,9,14,18-19H2,1-8H3,(H,36,39)(H,37,38).

What are the key properties of tert-butyl N-[2-methyl-4-[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]butyl]carbamate?

tert-butyl N-[2-methyl-4-[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]butyl]carbamate has a molecular weight of 583.54 g/mol, XLogP of 6.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-methyl-4-[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]butyl]carbamate is sourced from PubChem (CID 123174338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).