tert-butyl N-[(2S)-1-[[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-pyrrolidin-1-ium-1-ylidenemethyl]amino]propan-2-yl]carbamate

C21H42N5O4+ — CID 135014457

About tert-butyl N-[(2S)-1-[[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-pyrrolidin-1-ium-1-ylidenemethyl]amino]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-pyrrolidin-1-ium-1-ylidenemethyl]amino]propan-2-yl]carbamate (PubChem CID 135014457) has the molecular formula C21H42N5O4+ and a molecular weight of 428.60 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-pyrrolidin-1-ium-1-ylidenemethyl]amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-pyrrolidin-1-ium-1-ylidenemethyl]amino]propan-2-yl]carbamate
• PubChem CID: 135014457
• Molecular Formula: C21H42N5O4+
• Molecular Weight: 428.60 g/mol
• Exact Mass: 428.32
• IUPAC Name: tert-butyl N-[(2S)-1-[[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-pyrrolidin-1-ium-1-ylidenemethyl]amino]propan-2-yl]carbamate
• SMILES: C[C@@H](CNC(NC[C@H](C)NC(=O)OC(C)(C)C)=[N+]1CCCC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H41N5O4/c1-15(24-18(27)29-20(3,4)5)13-22-17(26-11-9-10-12-26)23-14-16(2)25-19(28)30-21(6,7)8/h15-16H,9-14H2,1-8H3,(H3,22,23,24,25,27,28)/p+1/t15-,16-/m0/s1
• InChIKey: XMGAIUKKRSXVCV-HOTGVXAUSA-O
• XLogP: 2.15
• TPSA: 103.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.60
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-pyrrolidin-1-ium-1-ylidenemethyl]amino]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-pyrrolidin-1-ium-1-ylidenemethyl]amino]propan-2-yl]carbamate (CID 135014457) is tert-butyl N-[(2S)-1-[[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-pyrrolidin-1-ium-1-ylidenemethyl]amino]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-pyrrolidin-1-ium-1-ylidenemethyl]amino]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-pyrrolidin-1-ium-1-ylidenemethyl]amino]propan-2-yl]carbamate is C[C@@H](CNC(NC[C@H](C)NC(=O)OC(C)(C)C)=[N+]1CCCC1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-pyrrolidin-1-ium-1-ylidenemethyl]amino]propan-2-yl]carbamate?

The InChIKey is XMGAIUKKRSXVCV-HOTGVXAUSA-O. The full InChI is InChI=1S/C21H41N5O4/c1-15(24-18(27)29-20(3,4)5)13-22-17(26-11-9-10-12-26)23-14-16(2)25-19(28)30-21(6,7)8/h15-16H,9-14H2,1-8H3,(H3,22,23,24,25,27,28)/p+1/t15-,16-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-pyrrolidin-1-ium-1-ylidenemethyl]amino]propan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-pyrrolidin-1-ium-1-ylidenemethyl]amino]propan-2-yl]carbamate has a molecular weight of 428.60 g/mol, XLogP of 2.15, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-pyrrolidin-1-ium-1-ylidenemethyl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 135014457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).