methyl (3S)-4-[benzyl-[1-benzyl-3-(benzylcarbamoyl)pyrrolidin-3-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

C36H44N4O6 — CID 90681528

IUPACmethyl (3S)-4-[benzyl-[1-benzyl-3-(benzylcarbamoyl)pyrrolidin-3-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCOC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N(Cc1ccccc1)C1(C(=O)NCc2ccccc2)CCN(Cc2ccccc2)C1
InChIInChI=1S/C36H44N4O6/c1-35(2,3)46-34(44)38-30(22-31(41)45-4)32(42)40(25-29-18-12-7-13-19-29)36(33(43)37-23-27-14-8-5-9-15-27)20-21-39(26-36)24-28-16-10-6-11-17-28/h5-19,30H,20-26H2,1-4H3,(H,37,43)(H,38,44)/t30-,36?/m0/s1
InChIKeyAKNZJQAXCIWKJT-GYSVSWRBSA-N
MW628.77 g/mol
LogP4.43
Rot. Bonds12

About methyl (3S)-4-[benzyl-[1-benzyl-3-(benzylcarbamoyl)pyrrolidin-3-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

methyl (3S)-4-[benzyl-[1-benzyl-3-(benzylcarbamoyl)pyrrolidin-3-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 90681528) has the molecular formula C36H44N4O6 and a molecular weight of 628.77 g/mol. Its IUPAC name is methyl (3S)-4-[benzyl-[1-benzyl-3-(benzylcarbamoyl)pyrrolidin-3-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (3S)-4-[benzyl-[1-benzyl-3-(benzylcarbamoyl)pyrrolidin-3-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
PubChem CID90681528
Molecular FormulaC36H44N4O6
Molecular Weight628.77 g/mol
Exact Mass628.33
IUPAC Namemethyl (3S)-4-[benzyl-[1-benzyl-3-(benzylcarbamoyl)pyrrolidin-3-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCOC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N(Cc1ccccc1)C1(C(=O)NCc2ccccc2)CCN(Cc2ccccc2)C1
InChIInChI=1S/C36H44N4O6/c1-35(2,3)46-34(44)38-30(22-31(41)45-4)32(42)40(25-29-18-12-7-13-19-29)36(33(43)37-23-27-14-8-5-9-15-27)20-21-39(26-36)24-28-16-10-6-11-17-28/h5-19,30H,20-26H2,1-4H3,(H,37,43)(H,38,44)/t30-,36?/m0/s1
InChIKeyAKNZJQAXCIWKJT-GYSVSWRBSA-N
XLogP4.43
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.77
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-[benzyl-[1-benzyl-3-(benzylcarbamoyl)pyrrolidin-3-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The IUPAC name of methyl (3S)-4-[benzyl-[1-benzyl-3-(benzylcarbamoyl)pyrrolidin-3-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 90681528) is methyl (3S)-4-[benzyl-[1-benzyl-3-(benzylcarbamoyl)pyrrolidin-3-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.
What is the SMILES notation for methyl (3S)-4-[benzyl-[1-benzyl-3-(benzylcarbamoyl)pyrrolidin-3-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The canonical SMILES for methyl (3S)-4-[benzyl-[1-benzyl-3-(benzylcarbamoyl)pyrrolidin-3-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is COC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N(Cc1ccccc1)C1(C(=O)NCc2ccccc2)CCN(Cc2ccccc2)C1.
What is the InChIKey of methyl (3S)-4-[benzyl-[1-benzyl-3-(benzylcarbamoyl)pyrrolidin-3-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The InChIKey is AKNZJQAXCIWKJT-GYSVSWRBSA-N. The full InChI is InChI=1S/C36H44N4O6/c1-35(2,3)46-34(44)38-30(22-31(41)45-4)32(42)40(25-29-18-12-7-13-19-29)36(33(43)37-23-27-14-8-5-9-15-27)20-21-39(26-36)24-28-16-10-6-11-17-28/h5-19,30H,20-26H2,1-4H3,(H,37,43)(H,38,44)/t30-,36?/m0/s1.
What are the key properties of methyl (3S)-4-[benzyl-[1-benzyl-3-(benzylcarbamoyl)pyrrolidin-3-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
methyl (3S)-4-[benzyl-[1-benzyl-3-(benzylcarbamoyl)pyrrolidin-3-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 628.77 g/mol, XLogP of 4.43, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-[benzyl-[1-benzyl-3-(benzylcarbamoyl)pyrrolidin-3-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 90681528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).