(3R)-3-hydroxy-N-[(2R)-4-morpholin-4-yl-1,4-dioxo-1-[[(1R)-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]butan-2-yl]pyrrolidine-1-carboxamide

C33H49BN4O7 — CID 168919968

About (3R)-3-hydroxy-N-[(2R)-4-morpholin-4-yl-1,4-dioxo-1-[[(1R)-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]butan-2-yl]pyrrolidine-1-carboxamide

(3R)-3-hydroxy-N-[(2R)-4-morpholin-4-yl-1,4-dioxo-1-[[(1R)-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]butan-2-yl]pyrrolidine-1-carboxamide (PubChem CID 168919968) has the molecular formula C33H49BN4O7 and a molecular weight of 624.59 g/mol. Its IUPAC name is (3R)-3-hydroxy-N-[(2R)-4-morpholin-4-yl-1,4-dioxo-1-[[(1R)-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]butan-2-yl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-3-hydroxy-N-[(2R)-4-morpholin-4-yl-1,4-dioxo-1-[[(1R)-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]butan-2-yl]pyrrolidine-1-carboxamide
• PubChem CID: 168919968
• Molecular Formula: C33H49BN4O7
• Molecular Weight: 624.59 g/mol
• Exact Mass: 624.37
• IUPAC Name: (3R)-3-hydroxy-N-[(2R)-4-morpholin-4-yl-1,4-dioxo-1-[[(1R)-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]butan-2-yl]pyrrolidine-1-carboxamide
• SMILES: CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCc4ccccc4)NC(=O)[C@@H](CC(=O)N4CCOCC4)NC(=O)N4CC[C@@H](O)C4)O[C@@]3(C)[C@H]1C2
• InChI: InChI=1S/C33H49BN4O7/c1-32(2)23-18-26(32)33(3)27(19-23)44-34(45-33)28(11-7-10-22-8-5-4-6-9-22)36-30(41)25(20-29(40)37-14-16-43-17-15-37)35-31(42)38-13-12-24(39)21-38/h4-6,8-9,23-28,39H,7,10-21H2,1-3H3,(H,35,42)(H,36,41)/t23-,24+,25+,26-,27+,28-,33-/m0/s1
• InChIKey: FDKHRDGZUOYACY-HGGKSJSDSA-N
• XLogP: 2.16
• TPSA: 129.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.59
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	3
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 (3R)-3-hydroxy-N-[(2R)-4-morpholin-4-yl-1,4-dioxo-1-[[(1R)-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]butan-2-yl]pyrrolidine-1-carboxamide?

The IUPAC name of (3R)-3-hydroxy-N-[(2R)-4-morpholin-4-yl-1,4-dioxo-1-[[(1R)-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]butan-2-yl]pyrrolidine-1-carboxamide (CID 168919968) is (3R)-3-hydroxy-N-[(2R)-4-morpholin-4-yl-1,4-dioxo-1-[[(1R)-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]butan-2-yl]pyrrolidine-1-carboxamide.

What is the SMILES notation for (3R)-3-hydroxy-N-[(2R)-4-morpholin-4-yl-1,4-dioxo-1-[[(1R)-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]butan-2-yl]pyrrolidine-1-carboxamide?

The canonical SMILES for (3R)-3-hydroxy-N-[(2R)-4-morpholin-4-yl-1,4-dioxo-1-[[(1R)-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]butan-2-yl]pyrrolidine-1-carboxamide is CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCc4ccccc4)NC(=O)[C@@H](CC(=O)N4CCOCC4)NC(=O)N4CC[C@@H](O)C4)O[C@@]3(C)[C@H]1C2.

What is the InChIKey of (3R)-3-hydroxy-N-[(2R)-4-morpholin-4-yl-1,4-dioxo-1-[[(1R)-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]butan-2-yl]pyrrolidine-1-carboxamide?

The InChIKey is FDKHRDGZUOYACY-HGGKSJSDSA-N. The full InChI is InChI=1S/C33H49BN4O7/c1-32(2)23-18-26(32)33(3)27(19-23)44-34(45-33)28(11-7-10-22-8-5-4-6-9-22)36-30(41)25(20-29(40)37-14-16-43-17-15-37)35-31(42)38-13-12-24(39)21-38/h4-6,8-9,23-28,39H,7,10-21H2,1-3H3,(H,35,42)(H,36,41)/t23-,24+,25+,26-,27+,28-,33-/m0/s1.

What are the key properties of (3R)-3-hydroxy-N-[(2R)-4-morpholin-4-yl-1,4-dioxo-1-[[(1R)-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]butan-2-yl]pyrrolidine-1-carboxamide?

(3R)-3-hydroxy-N-[(2R)-4-morpholin-4-yl-1,4-dioxo-1-[[(1R)-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]butan-2-yl]pyrrolidine-1-carboxamide has a molecular weight of 624.59 g/mol, XLogP of 2.16, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-hydroxy-N-[(2R)-4-morpholin-4-yl-1,4-dioxo-1-[[(1R)-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]butan-2-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 168919968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).