[(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-1-[(2R)-4-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate

C38H45N5O10 — CID 58290578

IUPAC[(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-1-[(2R)-4-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate
SMILES[C-]#[N+]c1ccc(NC(=O)[C@H](OC(C)=O)[C@H]2OCCN(c3ccc4c(c3)C(=O)N(CC3CC3)C4)C2=O)cc1CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C38H45N5O10/c1-22(44)51-30(31-34(47)42(15-16-50-31)27-13-11-24-20-41(19-23-9-10-23)33(46)28(24)18-27)32(45)40-26-12-14-29(39-8)25(17-26)21-43(35(48)52-37(2,3)4)36(49)53-38(5,6)7/h11-14,17-18,23,30-31H,9-10,15-16,19-21H2,1-7H3,(H,40,45)/t30-,31-/m1/s1
InChIKeyGRPOXQJYUOVMBX-FIRIVFDPSA-N
MW731.80 g/mol
LogP5.58
Rot. Bonds9

About [(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-1-[(2R)-4-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate

[(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-1-[(2R)-4-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate (PubChem CID 58290578) has the molecular formula C38H45N5O10 and a molecular weight of 731.80 g/mol. Its IUPAC name is [(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-1-[(2R)-4-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-1-[(2R)-4-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate
PubChem CID58290578
Molecular FormulaC38H45N5O10
Molecular Weight731.80 g/mol
Exact Mass731.32
IUPAC Name[(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-1-[(2R)-4-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate
SMILES[C-]#[N+]c1ccc(NC(=O)[C@H](OC(C)=O)[C@H]2OCCN(c3ccc4c(c3)C(=O)N(CC3CC3)C4)C2=O)cc1CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C38H45N5O10/c1-22(44)51-30(31-34(47)42(15-16-50-31)27-13-11-24-20-41(19-23-9-10-23)33(46)28(24)18-27)32(45)40-26-12-14-29(39-8)25(17-26)21-43(35(48)52-37(2,3)4)36(49)53-38(5,6)7/h11-14,17-18,23,30-31H,9-10,15-16,19-21H2,1-7H3,(H,40,45)/t30-,31-/m1/s1
InChIKeyGRPOXQJYUOVMBX-FIRIVFDPSA-N
XLogP5.58
TPSA165.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.80
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze [(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-1-[(2R)-4-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-1-[(2R)-4-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate?
The IUPAC name of [(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-1-[(2R)-4-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate (CID 58290578) is [(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-1-[(2R)-4-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-1-[(2R)-4-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate?
The canonical SMILES for [(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-1-[(2R)-4-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate is [C-]#[N+]c1ccc(NC(=O)[C@H](OC(C)=O)[C@H]2OCCN(c3ccc4c(c3)C(=O)N(CC3CC3)C4)C2=O)cc1CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of [(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-1-[(2R)-4-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate?
The InChIKey is GRPOXQJYUOVMBX-FIRIVFDPSA-N. The full InChI is InChI=1S/C38H45N5O10/c1-22(44)51-30(31-34(47)42(15-16-50-31)27-13-11-24-20-41(19-23-9-10-23)33(46)28(24)18-27)32(45)40-26-12-14-29(39-8)25(17-26)21-43(35(48)52-37(2,3)4)36(49)53-38(5,6)7/h11-14,17-18,23,30-31H,9-10,15-16,19-21H2,1-7H3,(H,40,45)/t30-,31-/m1/s1.
What are the key properties of [(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-1-[(2R)-4-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate?
[(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-1-[(2R)-4-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate has a molecular weight of 731.80 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-1-[(2R)-4-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 58290578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).