[(3R,5S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-5-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

C41H55BN4O8 — CID 70947902

About [(3R,5S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-5-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

[(3R,5S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-5-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 70947902) has the molecular formula C41H55BN4O8 and a molecular weight of 742.72 g/mol. Its IUPAC name is [(3R,5S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-5-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-5-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 70947902
• Molecular Formula: C41H55BN4O8
• Molecular Weight: 742.72 g/mol
• Exact Mass: 742.41
• IUPAC Name: [(3R,5S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-5-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C41H55BN4O8/c1-7-34(42-53-33-20-29-19-32(40(29,4)5)41(33,6)54-42)43-36(47)31-21-30(52-39(50)45-18-17-27-15-11-12-16-28(27)22-45)23-46(31)37(48)35(25(2)3)44-38(49)51-24-26-13-9-8-10-14-26/h8-16,25,29-35H,7,17-24H2,1-6H3,(H,43,47)(H,44,49)/t29-,30+,31-,32-,33+,34-,35-,41-/m0/s1
• InChIKey: JIYPAWLTRJUJLU-UKCXGEGNSA-N
• XLogP: 5.26
• TPSA: 135.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.72
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-5-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of [(3R,5S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-5-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 70947902) is [(3R,5S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-5-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for [(3R,5S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-5-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for [(3R,5S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-5-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is CC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of [(3R,5S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-5-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is JIYPAWLTRJUJLU-UKCXGEGNSA-N. The full InChI is InChI=1S/C41H55BN4O8/c1-7-34(42-53-33-20-29-19-32(40(29,4)5)41(33,6)54-42)43-36(47)31-21-30(52-39(50)45-18-17-27-15-11-12-16-28(27)22-45)23-46(31)37(48)35(25(2)3)44-38(49)51-24-26-13-9-8-10-14-26/h8-16,25,29-35H,7,17-24H2,1-6H3,(H,43,47)(H,44,49)/t29-,30+,31-,32-,33+,34-,35-,41-/m0/s1.

What are the key properties of [(3R,5S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-5-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

[(3R,5S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-5-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 742.72 g/mol, XLogP of 5.26, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-5-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 70947902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).