[(2S)-3-methyl-1-[(2S,5S)-2-methyl-5-[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]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamic acid

C35H41BN4O6 — CID 151409743

About [(2S)-3-methyl-1-[(2S,5S)-2-methyl-5-[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]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamic acid

[(2S)-3-methyl-1-[(2S,5S)-2-methyl-5-[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]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamic acid (PubChem CID 151409743) has the molecular formula C35H41BN4O6 and a molecular weight of 624.55 g/mol. Its IUPAC name is [(2S)-3-methyl-1-[(2S,5S)-2-methyl-5-[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]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-3-methyl-1-[(2S,5S)-2-methyl-5-[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]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamic acid
• PubChem CID: 151409743
• Molecular Formula: C35H41BN4O6
• Molecular Weight: 624.55 g/mol
• Exact Mass: 624.31
• IUPAC Name: [(2S)-3-methyl-1-[(2S,5S)-2-methyl-5-[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]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamic acid
• SMILES: CC(C=O)[C@@H](CN1[C@@H](C)CC[C@H]1c1nc2c(ccc3cc4c(cc32)OCc2cc(B3OC(C)(C)C(C)(C)O3)ccc2-4)[nH]1)NC(=O)O
• InChI: InChI=1S/C35H41BN4O6/c1-19(17-41)28(38-33(42)43)16-40-20(2)7-12-29(40)32-37-27-11-8-21-14-26-24-10-9-23(36-45-34(3,4)35(5,6)46-36)13-22(24)18-44-30(26)15-25(21)31(27)39-32/h8-11,13-15,17,19-20,28-29,38H,7,12,16,18H2,1-6H3,(H,37,39)(H,42,43)/t19?,20-,28+,29-/m0/s1
• InChIKey: OYGGPIUJFZPFPS-QHEAOPKASA-N
• XLogP: 5.57
• TPSA: 126.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.55
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methyl-1-[(2S,5S)-2-methyl-5-[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]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-3-methyl-1-[(2S,5S)-2-methyl-5-[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]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamic acid (CID 151409743) is [(2S)-3-methyl-1-[(2S,5S)-2-methyl-5-[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]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-3-methyl-1-[(2S,5S)-2-methyl-5-[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]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-3-methyl-1-[(2S,5S)-2-methyl-5-[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]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamic acid is CC(C=O)[C@@H](CN1[C@@H](C)CC[C@H]1c1nc2c(ccc3cc4c(cc32)OCc2cc(B3OC(C)(C)C(C)(C)O3)ccc2-4)[nH]1)NC(=O)O.

What is the InChIKey of [(2S)-3-methyl-1-[(2S,5S)-2-methyl-5-[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]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamic acid?

The InChIKey is OYGGPIUJFZPFPS-QHEAOPKASA-N. The full InChI is InChI=1S/C35H41BN4O6/c1-19(17-41)28(38-33(42)43)16-40-20(2)7-12-29(40)32-37-27-11-8-21-14-26-24-10-9-23(36-45-34(3,4)35(5,6)46-36)13-22(24)18-44-30(26)15-25(21)31(27)39-32/h8-11,13-15,17,19-20,28-29,38H,7,12,16,18H2,1-6H3,(H,37,39)(H,42,43)/t19?,20-,28+,29-/m0/s1.

What are the key properties of [(2S)-3-methyl-1-[(2S,5S)-2-methyl-5-[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]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamic acid?

[(2S)-3-methyl-1-[(2S,5S)-2-methyl-5-[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]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamic acid has a molecular weight of 624.55 g/mol, XLogP of 5.57, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-methyl-1-[(2S,5S)-2-methyl-5-[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]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 151409743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).