(1S)-N-[(2S)-1-[[(1R)-2-(4-methylphenyl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide

C39H47BN2O4 — CID 127053274

About (1S)-N-[(2S)-1-[[(1R)-2-(4-methylphenyl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide

(1S)-N-[(2S)-1-[[(1R)-2-(4-methylphenyl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide (PubChem CID 127053274) has the molecular formula C39H47BN2O4 and a molecular weight of 618.63 g/mol. Its IUPAC name is (1S)-N-[(2S)-1-[[(1R)-2-(4-methylphenyl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide.

Molecular Properties

• Compound Name: (1S)-N-[(2S)-1-[[(1R)-2-(4-methylphenyl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
• PubChem CID: 127053274
• Molecular Formula: C39H47BN2O4
• Molecular Weight: 618.63 g/mol
• Exact Mass: 618.36
• IUPAC Name: (1S)-N-[(2S)-1-[[(1R)-2-(4-methylphenyl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
• SMILES: Cc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCc3ccccc32)B2OC3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1
• InChI: InChI=1S/C39H47BN2O4/c1-25-17-19-27(20-18-25)22-35(40-45-34-24-29-23-33(38(29,2)3)39(34,4)46-40)42-37(44)32(21-26-11-6-5-7-12-26)41-36(43)31-16-10-14-28-13-8-9-15-30(28)31/h5-9,11-13,15,17-20,29,31-35H,10,14,16,21-24H2,1-4H3,(H,41,43)(H,42,44)/t29-,31-,32-,33-,34?,35-,39-/m0/s1
• InChIKey: PSEGYAQFJBNEHD-KMOWRELLSA-N
• XLogP: 6.14
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.63
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(2S)-1-[[(1R)-2-(4-methylphenyl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide?

The IUPAC name of (1S)-N-[(2S)-1-[[(1R)-2-(4-methylphenyl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide (CID 127053274) is (1S)-N-[(2S)-1-[[(1R)-2-(4-methylphenyl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide.

What is the SMILES notation for (1S)-N-[(2S)-1-[[(1R)-2-(4-methylphenyl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide?

The canonical SMILES for (1S)-N-[(2S)-1-[[(1R)-2-(4-methylphenyl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide is Cc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCc3ccccc32)B2OC3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1.

What is the InChIKey of (1S)-N-[(2S)-1-[[(1R)-2-(4-methylphenyl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide?

The InChIKey is PSEGYAQFJBNEHD-KMOWRELLSA-N. The full InChI is InChI=1S/C39H47BN2O4/c1-25-17-19-27(20-18-25)22-35(40-45-34-24-29-23-33(38(29,2)3)39(34,4)46-40)42-37(44)32(21-26-11-6-5-7-12-26)41-36(43)31-16-10-14-28-13-8-9-15-30(28)31/h5-9,11-13,15,17-20,29,31-35H,10,14,16,21-24H2,1-4H3,(H,41,43)(H,42,44)/t29-,31-,32-,33-,34?,35-,39-/m0/s1.

What are the key properties of (1S)-N-[(2S)-1-[[(1R)-2-(4-methylphenyl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide?

(1S)-N-[(2S)-1-[[(1R)-2-(4-methylphenyl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide has a molecular weight of 618.63 g/mol, XLogP of 6.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-N-[(2S)-1-[[(1R)-2-(4-methylphenyl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide is sourced from PubChem (CID 127053274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).