methyl N-[(3S)-2-methyl-4-oxo-5-[(2S)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-7-yl]pyrrolidin-1-yl]octan-3-yl]carbamate

C39H49BN4O6 — CID 153455810

About methyl N-[(3S)-2-methyl-4-oxo-5-[(2S)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-7-yl]pyrrolidin-1-yl]octan-3-yl]carbamate

methyl N-[(3S)-2-methyl-4-oxo-5-[(2S)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-7-yl]pyrrolidin-1-yl]octan-3-yl]carbamate (PubChem CID 153455810) has the molecular formula C39H49BN4O6 and a molecular weight of 680.66 g/mol. Its IUPAC name is methyl N-[(3S)-2-methyl-4-oxo-5-[(2S)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-7-yl]pyrrolidin-1-yl]octan-3-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(3S)-2-methyl-4-oxo-5-[(2S)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-7-yl]pyrrolidin-1-yl]octan-3-yl]carbamate
• PubChem CID: 153455810
• Molecular Formula: C39H49BN4O6
• Molecular Weight: 680.66 g/mol
• Exact Mass: 680.37
• IUPAC Name: methyl N-[(3S)-2-methyl-4-oxo-5-[(2S)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-7-yl]pyrrolidin-1-yl]octan-3-yl]carbamate
• SMILES: CCCC(C(=O)[C@@H](NC(=O)OC)C(C)C)N1CCC[C@H]1c1nc2c(ccc3c4c(ccc32)-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2CO4)[nH]1
• InChI: InChI=1S/C39H49BN4O6/c1-9-11-30(34(45)32(22(2)3)43-37(46)47-8)44-19-10-12-31(44)36-41-29-18-17-28-26(33(29)42-36)15-16-27-25-14-13-24(20-23(25)21-48-35(27)28)40-49-38(4,5)39(6,7)50-40/h13-18,20,22,30-32H,9-12,19,21H2,1-8H3,(H,41,42)(H,43,46)/t30?,31-,32-/m0/s1
• InChIKey: OSJPRBNCXVERON-ZPQRHCBNSA-N
• XLogP: 6.83
• TPSA: 115.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.66
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S)-2-methyl-4-oxo-5-[(2S)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-7-yl]pyrrolidin-1-yl]octan-3-yl]carbamate?

The IUPAC name of methyl N-[(3S)-2-methyl-4-oxo-5-[(2S)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-7-yl]pyrrolidin-1-yl]octan-3-yl]carbamate (CID 153455810) is methyl N-[(3S)-2-methyl-4-oxo-5-[(2S)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-7-yl]pyrrolidin-1-yl]octan-3-yl]carbamate.

What is the SMILES notation for methyl N-[(3S)-2-methyl-4-oxo-5-[(2S)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-7-yl]pyrrolidin-1-yl]octan-3-yl]carbamate?

The canonical SMILES for methyl N-[(3S)-2-methyl-4-oxo-5-[(2S)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-7-yl]pyrrolidin-1-yl]octan-3-yl]carbamate is CCCC(C(=O)[C@@H](NC(=O)OC)C(C)C)N1CCC[C@H]1c1nc2c(ccc3c4c(ccc32)-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2CO4)[nH]1.

What is the InChIKey of methyl N-[(3S)-2-methyl-4-oxo-5-[(2S)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-7-yl]pyrrolidin-1-yl]octan-3-yl]carbamate?

The InChIKey is OSJPRBNCXVERON-ZPQRHCBNSA-N. The full InChI is InChI=1S/C39H49BN4O6/c1-9-11-30(34(45)32(22(2)3)43-37(46)47-8)44-19-10-12-31(44)36-41-29-18-17-28-26(33(29)42-36)15-16-27-25-14-13-24(20-23(25)21-48-35(27)28)40-49-38(4,5)39(6,7)50-40/h13-18,20,22,30-32H,9-12,19,21H2,1-8H3,(H,41,42)(H,43,46)/t30?,31-,32-/m0/s1.

What are the key properties of methyl N-[(3S)-2-methyl-4-oxo-5-[(2S)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-7-yl]pyrrolidin-1-yl]octan-3-yl]carbamate?

methyl N-[(3S)-2-methyl-4-oxo-5-[(2S)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-7-yl]pyrrolidin-1-yl]octan-3-yl]carbamate has a molecular weight of 680.66 g/mol, XLogP of 6.83, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(3S)-2-methyl-4-oxo-5-[(2S)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-7-yl]pyrrolidin-1-yl]octan-3-yl]carbamate is sourced from PubChem (CID 153455810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).