ethyl 2-[[5-butyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate;hept-1-ene

C30H53N3O6 — CID 143812584

IUPACethyl 2-[[5-butyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate;hept-1-ene
SMILESC=CCC(NC(=O)C1CCC(CCCC)N1C(=O)CNC(=O)OC(C)(C)C)C(=O)OCC.C=CCCCCC
InChIInChI=1S/C23H39N3O6.C7H14/c1-7-10-12-16-13-14-18(20(28)25-17(11-8-2)21(29)31-9-3)26(16)19(27)15-24-22(30)32-23(4,5)6;1-3-5-7-6-4-2/h8,16-18H,2,7,9-15H2,1,3-6H3,(H,24,30)(H,25,28);3H,1,4-7H2,2H3
InChIKeyBLAVQMLMUIJCLS-UHFFFAOYSA-N
MW551.77 g/mol
LogP5.44
Rot. Bonds15

About ethyl 2-[[5-butyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate;hept-1-ene

ethyl 2-[[5-butyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate;hept-1-ene (PubChem CID 143812584) has the molecular formula C30H53N3O6 and a molecular weight of 551.77 g/mol. Its IUPAC name is ethyl 2-[[5-butyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate;hept-1-ene.

Molecular Properties

Compound Nameethyl 2-[[5-butyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate;hept-1-ene
PubChem CID143812584
Molecular FormulaC30H53N3O6
Molecular Weight551.77 g/mol
Exact Mass551.39
IUPAC Nameethyl 2-[[5-butyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate;hept-1-ene
SMILESC=CCC(NC(=O)C1CCC(CCCC)N1C(=O)CNC(=O)OC(C)(C)C)C(=O)OCC.C=CCCCCC
InChIInChI=1S/C23H39N3O6.C7H14/c1-7-10-12-16-13-14-18(20(28)25-17(11-8-2)21(29)31-9-3)26(16)19(27)15-24-22(30)32-23(4,5)6;1-3-5-7-6-4-2/h8,16-18H,2,7,9-15H2,1,3-6H3,(H,24,30)(H,25,28);3H,1,4-7H2,2H3
InChIKeyBLAVQMLMUIJCLS-UHFFFAOYSA-N
XLogP5.44
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.77
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-butyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate;hept-1-ene?
The IUPAC name of ethyl 2-[[5-butyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate;hept-1-ene (CID 143812584) is ethyl 2-[[5-butyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate;hept-1-ene.
What is the SMILES notation for ethyl 2-[[5-butyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate;hept-1-ene?
The canonical SMILES for ethyl 2-[[5-butyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate;hept-1-ene is C=CCC(NC(=O)C1CCC(CCCC)N1C(=O)CNC(=O)OC(C)(C)C)C(=O)OCC.C=CCCCCC.
What is the InChIKey of ethyl 2-[[5-butyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate;hept-1-ene?
The InChIKey is BLAVQMLMUIJCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N3O6.C7H14/c1-7-10-12-16-13-14-18(20(28)25-17(11-8-2)21(29)31-9-3)26(16)19(27)15-24-22(30)32-23(4,5)6;1-3-5-7-6-4-2/h8,16-18H,2,7,9-15H2,1,3-6H3,(H,24,30)(H,25,28);3H,1,4-7H2,2H3.
What are the key properties of ethyl 2-[[5-butyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate;hept-1-ene?
ethyl 2-[[5-butyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate;hept-1-ene has a molecular weight of 551.77 g/mol, XLogP of 5.44, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-butyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate;hept-1-ene is sourced from PubChem (CID 143812584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).