methyl 1-[2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate

C38H52N4O8 — CID 59256434

IUPACmethyl 1-[2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(Cc1ccc(OC(C)(C)C)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C38H52N4O8/c1-37(2,3)49-27-19-17-26(18-20-27)24-29(40-36(47)50-38(4,5)6)34(45)41-21-11-15-30(41)32(43)39-28(23-25-13-9-8-10-14-25)33(44)42-22-12-16-31(42)35(46)48-7/h8-10,13-14,17-20,28-31H,11-12,15-16,21-24H2,1-7H3,(H,39,43)(H,40,47)
InChIKeyUMLRPPKRXDICDT-UHFFFAOYSA-N
MW692.85 g/mol
LogP4.18
Rot. Bonds11

About methyl 1-[2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate

methyl 1-[2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate (PubChem CID 59256434) has the molecular formula C38H52N4O8 and a molecular weight of 692.85 g/mol. Its IUPAC name is methyl 1-[2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
PubChem CID59256434
Molecular FormulaC38H52N4O8
Molecular Weight692.85 g/mol
Exact Mass692.38
IUPAC Namemethyl 1-[2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(Cc1ccc(OC(C)(C)C)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C38H52N4O8/c1-37(2,3)49-27-19-17-26(18-20-27)24-29(40-36(47)50-38(4,5)6)34(45)41-21-11-15-30(41)32(43)39-28(23-25-13-9-8-10-14-25)33(44)42-22-12-16-31(42)35(46)48-7/h8-10,13-14,17-20,28-31H,11-12,15-16,21-24H2,1-7H3,(H,39,43)(H,40,47)
InChIKeyUMLRPPKRXDICDT-UHFFFAOYSA-N
XLogP4.18
TPSA143.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.85
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 1-[2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate (CID 59256434) is methyl 1-[2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(Cc1ccc(OC(C)(C)C)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 1-[2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
The InChIKey is UMLRPPKRXDICDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N4O8/c1-37(2,3)49-27-19-17-26(18-20-27)24-29(40-36(47)50-38(4,5)6)34(45)41-21-11-15-30(41)32(43)39-28(23-25-13-9-8-10-14-25)33(44)42-22-12-16-31(42)35(46)48-7/h8-10,13-14,17-20,28-31H,11-12,15-16,21-24H2,1-7H3,(H,39,43)(H,40,47).
What are the key properties of methyl 1-[2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
methyl 1-[2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 692.85 g/mol, XLogP of 4.18, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 59256434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).