methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C38H45BN2O6 — CID 161066387

About methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 161066387) has the molecular formula C38H45BN2O6 and a molecular weight of 636.60 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 161066387
• Molecular Formula: C38H45BN2O6
• Molecular Weight: 636.60 g/mol
• Exact Mass: 636.34
• IUPAC Name: methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1C1=Cc2ccc3cc4c(cc3c2C1)OCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1-4)C(C)C
• InChI: InChI=1S/C38H45BN2O6/c1-21(2)34(40-36(43)44-8)35(42)41-19-22(3)13-32(41)25-14-23-9-10-24-16-31-28-12-11-27(39-46-37(4,5)38(6,7)47-39)15-26(28)20-45-33(31)18-30(24)29(23)17-25/h9-12,14-16,18,21-22,32,34H,13,17,19-20H2,1-8H3,(H,40,43)/t22-,32-,34-/m0/s1
• InChIKey: LTVGLDPBZNSSFY-RENSDADMSA-N
• XLogP: 6.26
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.60
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(2S,4S)-4-methyl-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 161066387) is methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1C1=Cc2ccc3cc4c(cc3c2C1)OCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1-4)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is LTVGLDPBZNSSFY-RENSDADMSA-N. The full InChI is InChI=1S/C38H45BN2O6/c1-21(2)34(40-36(43)44-8)35(42)41-19-22(3)13-32(41)25-14-23-9-10-24-16-31-28-12-11-27(39-46-37(4,5)38(6,7)47-39)15-26(28)20-45-33(31)18-30(24)29(23)17-25/h9-12,14-16,18,21-22,32,34H,13,17,19-20H2,1-8H3,(H,40,43)/t22-,32-,34-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 636.60 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 161066387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).