benzyl-methyl-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-methylpropan-2-yl)oxycarbonyl-(5-pyrrolidin-1-ylpentyl)amino]methylidene]azanium

C28H47N4O4+ — CID 22500519

IUPACbenzyl-methyl-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-methylpropan-2-yl)oxycarbonyl-(5-pyrrolidin-1-ylpentyl)amino]methylidene]azanium
SMILESC/[N+](Cc1ccccc1)=C(/NC(=O)OC(C)(C)C)N(CCCCCN1CCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H46N4O4/c1-27(2,3)35-25(33)29-24(30(7)22-23-16-10-8-11-17-23)32(26(34)36-28(4,5)6)21-13-9-12-18-31-19-14-15-20-31/h8,10-11,16-17H,9,12-15,18-22H2,1-7H3/p+1
InChIKeyVYQHLVRJVLPWKW-UHFFFAOYSA-O
MW503.71 g/mol
LogP5.21
Rot. Bonds8

About benzyl-methyl-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-methylpropan-2-yl)oxycarbonyl-(5-pyrrolidin-1-ylpentyl)amino]methylidene]azanium

benzyl-methyl-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-methylpropan-2-yl)oxycarbonyl-(5-pyrrolidin-1-ylpentyl)amino]methylidene]azanium (PubChem CID 22500519) has the molecular formula C28H47N4O4+ and a molecular weight of 503.71 g/mol. Its IUPAC name is benzyl-methyl-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-methylpropan-2-yl)oxycarbonyl-(5-pyrrolidin-1-ylpentyl)amino]methylidene]azanium.

Molecular Properties

Compound Namebenzyl-methyl-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-methylpropan-2-yl)oxycarbonyl-(5-pyrrolidin-1-ylpentyl)amino]methylidene]azanium
PubChem CID22500519
Molecular FormulaC28H47N4O4+
Molecular Weight503.71 g/mol
Exact Mass503.36
IUPAC Namebenzyl-methyl-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-methylpropan-2-yl)oxycarbonyl-(5-pyrrolidin-1-ylpentyl)amino]methylidene]azanium
SMILESC/[N+](Cc1ccccc1)=C(/NC(=O)OC(C)(C)C)N(CCCCCN1CCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H46N4O4/c1-27(2,3)35-25(33)29-24(30(7)22-23-16-10-8-11-17-23)32(26(34)36-28(4,5)6)21-13-9-12-18-31-19-14-15-20-31/h8,10-11,16-17H,9,12-15,18-22H2,1-7H3/p+1
InChIKeyVYQHLVRJVLPWKW-UHFFFAOYSA-O
XLogP5.21
TPSA74.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.71
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl-methyl-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-methylpropan-2-yl)oxycarbonyl-(5-pyrrolidin-1-ylpentyl)amino]methylidene]azanium?
The IUPAC name of benzyl-methyl-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-methylpropan-2-yl)oxycarbonyl-(5-pyrrolidin-1-ylpentyl)amino]methylidene]azanium (CID 22500519) is benzyl-methyl-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-methylpropan-2-yl)oxycarbonyl-(5-pyrrolidin-1-ylpentyl)amino]methylidene]azanium.
What is the SMILES notation for benzyl-methyl-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-methylpropan-2-yl)oxycarbonyl-(5-pyrrolidin-1-ylpentyl)amino]methylidene]azanium?
The canonical SMILES for benzyl-methyl-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-methylpropan-2-yl)oxycarbonyl-(5-pyrrolidin-1-ylpentyl)amino]methylidene]azanium is C/[N+](Cc1ccccc1)=C(/NC(=O)OC(C)(C)C)N(CCCCCN1CCCC1)C(=O)OC(C)(C)C.
What is the InChIKey of benzyl-methyl-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-methylpropan-2-yl)oxycarbonyl-(5-pyrrolidin-1-ylpentyl)amino]methylidene]azanium?
The InChIKey is VYQHLVRJVLPWKW-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H46N4O4/c1-27(2,3)35-25(33)29-24(30(7)22-23-16-10-8-11-17-23)32(26(34)36-28(4,5)6)21-13-9-12-18-31-19-14-15-20-31/h8,10-11,16-17H,9,12-15,18-22H2,1-7H3/p+1.
What are the key properties of benzyl-methyl-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-methylpropan-2-yl)oxycarbonyl-(5-pyrrolidin-1-ylpentyl)amino]methylidene]azanium?
benzyl-methyl-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-methylpropan-2-yl)oxycarbonyl-(5-pyrrolidin-1-ylpentyl)amino]methylidene]azanium has a molecular weight of 503.71 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-methyl-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-methylpropan-2-yl)oxycarbonyl-(5-pyrrolidin-1-ylpentyl)amino]methylidene]azanium is sourced from PubChem (CID 22500519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).