methyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,5S)-3-[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]-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate

C36H41BN4O6 — CID 147827899

About methyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,5S)-3-[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]-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,5S)-3-[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]-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate (PubChem CID 147827899) has the molecular formula C36H41BN4O6 and a molecular weight of 636.56 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,5S)-3-[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]-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,5S)-3-[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]-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate
• PubChem CID: 147827899
• Molecular Formula: C36H41BN4O6
• Molecular Weight: 636.56 g/mol
• Exact Mass: 636.31
• IUPAC Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,5S)-3-[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]-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1[C@H](c2nc3c(ccc4cc5c(cc43)OCc3cc(B4OC(C)(C)C(C)(C)O4)ccc3-5)[nH]2)C[C@@H]2C[C@@H]21)C(C)C
• InChI: InChI=1S/C36H41BN4O6/c1-18(2)30(40-34(43)44-7)33(42)41-27-14-20(27)15-28(41)32-38-26-11-8-19-13-25-23-10-9-22(37-46-35(3,4)36(5,6)47-37)12-21(23)17-45-29(25)16-24(19)31(26)39-32/h8-13,16,18,20,27-28,30H,14-15,17H2,1-7H3,(H,38,39)(H,40,43)/t20-,27-,28-,30-/m0/s1
• InChIKey: HQMXEJYKGBAJLF-YSWUUNNPSA-N
• XLogP: 5.62
• TPSA: 115.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.56
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,5S)-3-[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]-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,5S)-3-[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]-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate (CID 147827899) is methyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,5S)-3-[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]-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,5S)-3-[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]-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,5S)-3-[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]-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1[C@H](c2nc3c(ccc4cc5c(cc43)OCc3cc(B4OC(C)(C)C(C)(C)O4)ccc3-5)[nH]2)C[C@@H]2C[C@@H]21)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,5S)-3-[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]-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate?

The InChIKey is HQMXEJYKGBAJLF-YSWUUNNPSA-N. The full InChI is InChI=1S/C36H41BN4O6/c1-18(2)30(40-34(43)44-7)33(42)41-27-14-20(27)15-28(41)32-38-26-11-8-19-13-25-23-10-9-22(37-46-35(3,4)36(5,6)47-37)12-21(23)17-45-29(25)16-24(19)31(26)39-32/h8-13,16,18,20,27-28,30H,14-15,17H2,1-7H3,(H,38,39)(H,40,43)/t20-,27-,28-,30-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,5S)-3-[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]-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,5S)-3-[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]-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate has a molecular weight of 636.56 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,5S)-3-[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]-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate is sourced from PubChem (CID 147827899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).