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-carboxylic acid

C37H50N4O8 — CID 59256420

IUPAC1-[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-carboxylic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C37H50N4O8/c1-36(2,3)48-26-18-16-25(17-19-26)23-28(39-35(47)49-37(4,5)6)33(44)40-20-10-14-29(40)31(42)38-27(22-24-12-8-7-9-13-24)32(43)41-21-11-15-30(41)34(45)46/h7-9,12-13,16-19,27-30H,10-11,14-15,20-23H2,1-6H3,(H,38,42)(H,39,47)(H,45,46)
InChIKeyKKTAELFSCGGOKA-UHFFFAOYSA-N
MW678.83 g/mol
LogP4.09
Rot. Bonds11

About 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-carboxylic acid

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-carboxylic acid (PubChem CID 59256420) has the molecular formula C37H50N4O8 and a molecular weight of 678.83 g/mol. Its IUPAC name is 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-carboxylic acid.

Molecular Properties

Compound Name1-[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-carboxylic acid
PubChem CID59256420
Molecular FormulaC37H50N4O8
Molecular Weight678.83 g/mol
Exact Mass678.36
IUPAC Name1-[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-carboxylic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C37H50N4O8/c1-36(2,3)48-26-18-16-25(17-19-26)23-28(39-35(47)49-37(4,5)6)33(44)40-20-10-14-29(40)31(42)38-27(22-24-12-8-7-9-13-24)32(43)41-21-11-15-30(41)34(45)46/h7-9,12-13,16-19,27-30H,10-11,14-15,20-23H2,1-6H3,(H,38,42)(H,39,47)(H,45,46)
InChIKeyKKTAELFSCGGOKA-UHFFFAOYSA-N
XLogP4.09
TPSA154.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.83
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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-carboxylic acid?
The IUPAC name of 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-carboxylic acid (CID 59256420) is 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-carboxylic acid.
What is the SMILES notation for 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-carboxylic acid?
The canonical SMILES for 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-carboxylic acid is CC(C)(C)OC(=O)NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 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-carboxylic acid?
The InChIKey is KKTAELFSCGGOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N4O8/c1-36(2,3)48-26-18-16-25(17-19-26)23-28(39-35(47)49-37(4,5)6)33(44)40-20-10-14-29(40)31(42)38-27(22-24-12-8-7-9-13-24)32(43)41-21-11-15-30(41)34(45)46/h7-9,12-13,16-19,27-30H,10-11,14-15,20-23H2,1-6H3,(H,38,42)(H,39,47)(H,45,46).
What are the key properties of 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-carboxylic acid?
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-carboxylic acid has a molecular weight of 678.83 g/mol, XLogP of 4.09, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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-carboxylic acid is sourced from PubChem (CID 59256420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).