tert-butyl N-[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxo-1-(3-oxopropylamino)hexan-2-yl]carbamate

C25H45N5O8 — CID 134214298

About tert-butyl N-[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxo-1-(3-oxopropylamino)hexan-2-yl]carbamate

tert-butyl N-[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxo-1-(3-oxopropylamino)hexan-2-yl]carbamate (PubChem CID 134214298) has the molecular formula C25H45N5O8 and a molecular weight of 543.66 g/mol. Its IUPAC name is tert-butyl N-[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxo-1-(3-oxopropylamino)hexan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxo-1-(3-oxopropylamino)hexan-2-yl]carbamate
• PubChem CID: 134214298
• Molecular Formula: C25H45N5O8
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.33
• IUPAC Name: tert-butyl N-[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxo-1-(3-oxopropylamino)hexan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(=NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCC=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H45N5O8/c1-23(2,3)36-20(33)28-17(18(32)26-15-12-16-31)13-10-11-14-27-19(29-21(34)37-24(4,5)6)30-22(35)38-25(7,8)9/h16-17H,10-15H2,1-9H3,(H,26,32)(H,28,33)(H2,27,29,30,34,35)/t17-/m0/s1
• InChIKey: VHTJTMUUVQBURU-KRWDZBQOSA-N
• XLogP: 3.16
• TPSA: 173.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxo-1-(3-oxopropylamino)hexan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxo-1-(3-oxopropylamino)hexan-2-yl]carbamate (CID 134214298) is tert-butyl N-[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxo-1-(3-oxopropylamino)hexan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxo-1-(3-oxopropylamino)hexan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxo-1-(3-oxopropylamino)hexan-2-yl]carbamate is CC(C)(C)OC(=O)NC(=NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCC=O)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxo-1-(3-oxopropylamino)hexan-2-yl]carbamate?

The InChIKey is VHTJTMUUVQBURU-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H45N5O8/c1-23(2,3)36-20(33)28-17(18(32)26-15-12-16-31)13-10-11-14-27-19(29-21(34)37-24(4,5)6)30-22(35)38-25(7,8)9/h16-17H,10-15H2,1-9H3,(H,26,32)(H,28,33)(H2,27,29,30,34,35)/t17-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxo-1-(3-oxopropylamino)hexan-2-yl]carbamate?

tert-butyl N-[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxo-1-(3-oxopropylamino)hexan-2-yl]carbamate has a molecular weight of 543.66 g/mol, XLogP of 3.16, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxo-1-(3-oxopropylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 134214298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).