tert-butyl N-[(5S)-5-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-phenylmethoxyhexyl]carbamate

C34H58N4O8 — CID 126567982

About tert-butyl N-[(5S)-5-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-phenylmethoxyhexyl]carbamate

tert-butyl N-[(5S)-5-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-phenylmethoxyhexyl]carbamate (PubChem CID 126567982) has the molecular formula C34H58N4O8 and a molecular weight of 650.86 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-phenylmethoxyhexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5S)-5-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-phenylmethoxyhexyl]carbamate
• PubChem CID: 126567982
• Molecular Formula: C34H58N4O8
• Molecular Weight: 650.86 g/mol
• Exact Mass: 650.43
• IUPAC Name: tert-butyl N-[(5S)-5-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-phenylmethoxyhexyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCC[C@@H](COCc1ccccc1)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C34H58N4O8/c1-32(2,3)44-29(40)35-21-15-13-19-26(24-43-23-25-17-11-10-12-18-25)37-28(39)27(38-31(42)46-34(7,8)9)20-14-16-22-36-30(41)45-33(4,5)6/h10-12,17-18,26-27H,13-16,19-24H2,1-9H3,(H,35,40)(H,36,41)(H,37,39)(H,38,42)/t26-,27-/m0/s1
• InChIKey: DSLOXRSIPCJEGI-SVBPBHIXSA-N
• XLogP: 5.97
• TPSA: 153.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.86
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-phenylmethoxyhexyl]carbamate?

The IUPAC name of tert-butyl N-[(5S)-5-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-phenylmethoxyhexyl]carbamate (CID 126567982) is tert-butyl N-[(5S)-5-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-phenylmethoxyhexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(5S)-5-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-phenylmethoxyhexyl]carbamate?

The canonical SMILES for tert-butyl N-[(5S)-5-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-phenylmethoxyhexyl]carbamate is CC(C)(C)OC(=O)NCCCC[C@@H](COCc1ccccc1)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(5S)-5-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-phenylmethoxyhexyl]carbamate?

The InChIKey is DSLOXRSIPCJEGI-SVBPBHIXSA-N. The full InChI is InChI=1S/C34H58N4O8/c1-32(2,3)44-29(40)35-21-15-13-19-26(24-43-23-25-17-11-10-12-18-25)37-28(39)27(38-31(42)46-34(7,8)9)20-14-16-22-36-30(41)45-33(4,5)6/h10-12,17-18,26-27H,13-16,19-24H2,1-9H3,(H,35,40)(H,36,41)(H,37,39)(H,38,42)/t26-,27-/m0/s1.

What are the key properties of tert-butyl N-[(5S)-5-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-phenylmethoxyhexyl]carbamate?

tert-butyl N-[(5S)-5-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-phenylmethoxyhexyl]carbamate has a molecular weight of 650.86 g/mol, XLogP of 5.97, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5S)-5-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-phenylmethoxyhexyl]carbamate is sourced from PubChem (CID 126567982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).