tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate

C33H51BN4O7 — CID 90429824

About tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate

tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate (PubChem CID 90429824) has the molecular formula C33H51BN4O7 and a molecular weight of 626.60 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate
• PubChem CID: 90429824
• Molecular Formula: C33H51BN4O7
• Molecular Weight: 626.60 g/mol
• Exact Mass: 626.39
• IUPAC Name: tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate
• SMILES: CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)NCB1O[C@@H]2CC3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C33H51BN4O7/c1-19(2)26(38-30(42)43-31(4,5)6)29(41)37-23(15-21-13-11-10-12-14-21)28(40)36-20(3)27(39)35-18-34-44-25-17-22-16-24(32(22,7)8)33(25,9)45-34/h10-14,19-20,22-26H,15-18H2,1-9H3,(H,35,39)(H,36,40)(H,37,41)(H,38,42)/t20-,22?,23-,24-,25+,26-,33-/m0/s1
• InChIKey: BJLDSODYJRPITL-MCZYBLFDSA-N
• XLogP: 3.15
• TPSA: 144.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.60
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	4
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 tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate (CID 90429824) is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)NCB1O[C@@H]2CC3C[C@@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate?

The InChIKey is BJLDSODYJRPITL-MCZYBLFDSA-N. The full InChI is InChI=1S/C33H51BN4O7/c1-19(2)26(38-30(42)43-31(4,5)6)29(41)37-23(15-21-13-11-10-12-14-21)28(40)36-20(3)27(39)35-18-34-44-25-17-22-16-24(32(22,7)8)33(25,9)45-34/h10-14,19-20,22-26H,15-18H2,1-9H3,(H,35,39)(H,36,40)(H,37,41)(H,38,42)/t20-,22?,23-,24-,25+,26-,33-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate?

tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate has a molecular weight of 626.60 g/mol, XLogP of 3.15, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 90429824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).