methyl N-[(2S)-1-[(2S,3aS,6aS)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-7-azapentacyclo[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]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C39H46BN3O6 — CID 157366388

IUPACmethyl N-[(2S)-1-[(2S,3aS,6aS)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-7-azapentacyclo[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]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1[C@H](C2=Nc3ccc4cc5c(cc4c3C2)OCc2cc(B3OC(C)(C)C(C)(C)O3)ccc2-5)C[C@@H]2CCC[C@@H]21)C(C)C
InChIInChI=1S/C39H46BN3O6/c1-21(2)35(42-37(45)46-7)36(44)43-32-10-8-9-23(32)17-33(43)31-18-28-27-19-34-29(16-22(27)11-14-30(28)41-31)26-13-12-25(15-24(26)20-47-34)40-48-38(3,4)39(5,6)49-40/h11-16,19,21,23,32-33,35H,8-10,17-18,20H2,1-7H3,(H,42,45)/t23-,32-,33-,35-/m0/s1
InChIKeyYIIUQTJSFWAXPD-GYWKWXFUSA-N
MW663.62 g/mol
LogP6.48
Rot. Bonds5

About methyl N-[(2S)-1-[(2S,3aS,6aS)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-7-azapentacyclo[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]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,3aS,6aS)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-7-azapentacyclo[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]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 157366388) has the molecular formula C39H46BN3O6 and a molecular weight of 663.62 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,3aS,6aS)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-7-azapentacyclo[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]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S,3aS,6aS)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-7-azapentacyclo[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]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID157366388
Molecular FormulaC39H46BN3O6
Molecular Weight663.62 g/mol
Exact Mass663.35
IUPAC Namemethyl N-[(2S)-1-[(2S,3aS,6aS)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-7-azapentacyclo[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]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1[C@H](C2=Nc3ccc4cc5c(cc4c3C2)OCc2cc(B3OC(C)(C)C(C)(C)O3)ccc2-5)C[C@@H]2CCC[C@@H]21)C(C)C
InChIInChI=1S/C39H46BN3O6/c1-21(2)35(42-37(45)46-7)36(44)43-32-10-8-9-23(32)17-33(43)31-18-28-27-19-34-29(16-22(27)11-14-30(28)41-31)26-13-12-25(15-24(26)20-47-34)40-48-38(3,4)39(5,6)49-40/h11-16,19,21,23,32-33,35H,8-10,17-18,20H2,1-7H3,(H,42,45)/t23-,32-,33-,35-/m0/s1
InChIKeyYIIUQTJSFWAXPD-GYWKWXFUSA-N
XLogP6.48
TPSA98.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.62
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl N-[(2S)-1-[(2S,3aS,6aS)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-7-azapentacyclo[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]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,3aS,6aS)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-7-azapentacyclo[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]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S,3aS,6aS)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-7-azapentacyclo[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]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 157366388) is methyl N-[(2S)-1-[(2S,3aS,6aS)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-7-azapentacyclo[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]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S,3aS,6aS)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-7-azapentacyclo[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]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S,3aS,6aS)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-7-azapentacyclo[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]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1[C@H](C2=Nc3ccc4cc5c(cc4c3C2)OCc2cc(B3OC(C)(C)C(C)(C)O3)ccc2-5)C[C@@H]2CCC[C@@H]21)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S,3aS,6aS)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-7-azapentacyclo[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]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is YIIUQTJSFWAXPD-GYWKWXFUSA-N. The full InChI is InChI=1S/C39H46BN3O6/c1-21(2)35(42-37(45)46-7)36(44)43-32-10-8-9-23(32)17-33(43)31-18-28-27-19-34-29(16-22(27)11-14-30(28)41-31)26-13-12-25(15-24(26)20-47-34)40-48-38(3,4)39(5,6)49-40/h11-16,19,21,23,32-33,35H,8-10,17-18,20H2,1-7H3,(H,42,45)/t23-,32-,33-,35-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S,3aS,6aS)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-7-azapentacyclo[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]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S,3aS,6aS)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-7-azapentacyclo[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]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 663.62 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S,3aS,6aS)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-7-azapentacyclo[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]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 157366388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).