[2-[4-[4-[2-[(3R)-3-(2-hydroxypropan-2-yloxy)-4-[(methoxycarbonylamino)-propan-2-ylamino]-4-oxobutanoyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl] (3R)-3-(2-hydroxypropan-2-yloxy)-4-[(methoxycarbonylamino)-propan-2-ylamino]-4-oxobutanoate

C40H54N4O16 — CID 131966934

IUPAC[2-[4-[4-[2-[(3R)-3-(2-hydroxypropan-2-yloxy)-4-[(methoxycarbonylamino)-propan-2-ylamino]-4-oxobutanoyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl] (3R)-3-(2-hydroxypropan-2-yloxy)-4-[(methoxycarbonylamino)-propan-2-ylamino]-4-oxobutanoate
SMILESCOC(=O)NN(C(=O)[C@@H](CC(=O)OCC(=O)c1ccc(-c2ccc(C(=O)COC(=O)C[C@@H](OC(C)(C)O)C(=O)N(NC(=O)OC)C(C)C)cc2)cc1)OC(C)(C)O)C(C)C
InChIInChI=1S/C40H54N4O16/c1-23(2)43(41-37(51)55-9)35(49)31(59-39(5,6)53)19-33(47)57-21-29(45)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30(46)22-58-34(48)20-32(60-40(7,8)54)36(50)44(24(3)4)42-38(52)56-10/h11-18,23-24,31-32,53-54H,19-22H2,1-10H3,(H,41,51)(H,42,52)/t31-,32-/m1/s1
InChIKeyFKEDRJBABLXVIW-ROJLCIKYSA-N
MW846.88 g/mol
LogP2.83
Rot. Bonds19

About [2-[4-[4-[2-[(3R)-3-(2-hydroxypropan-2-yloxy)-4-[(methoxycarbonylamino)-propan-2-ylamino]-4-oxobutanoyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl] (3R)-3-(2-hydroxypropan-2-yloxy)-4-[(methoxycarbonylamino)-propan-2-ylamino]-4-oxobutanoate

[2-[4-[4-[2-[(3R)-3-(2-hydroxypropan-2-yloxy)-4-[(methoxycarbonylamino)-propan-2-ylamino]-4-oxobutanoyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl] (3R)-3-(2-hydroxypropan-2-yloxy)-4-[(methoxycarbonylamino)-propan-2-ylamino]-4-oxobutanoate (PubChem CID 131966934) has the molecular formula C40H54N4O16 and a molecular weight of 846.88 g/mol. Its IUPAC name is [2-[4-[4-[2-[(3R)-3-(2-hydroxypropan-2-yloxy)-4-[(methoxycarbonylamino)-propan-2-ylamino]-4-oxobutanoyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl] (3R)-3-(2-hydroxypropan-2-yloxy)-4-[(methoxycarbonylamino)-propan-2-ylamino]-4-oxobutanoate.

Molecular Properties

Compound Name[2-[4-[4-[2-[(3R)-3-(2-hydroxypropan-2-yloxy)-4-[(methoxycarbonylamino)-propan-2-ylamino]-4-oxobutanoyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl] (3R)-3-(2-hydroxypropan-2-yloxy)-4-[(methoxycarbonylamino)-propan-2-ylamino]-4-oxobutanoate
PubChem CID131966934
Molecular FormulaC40H54N4O16
Molecular Weight846.88 g/mol
Exact Mass846.35
IUPAC Name[2-[4-[4-[2-[(3R)-3-(2-hydroxypropan-2-yloxy)-4-[(methoxycarbonylamino)-propan-2-ylamino]-4-oxobutanoyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl] (3R)-3-(2-hydroxypropan-2-yloxy)-4-[(methoxycarbonylamino)-propan-2-ylamino]-4-oxobutanoate
SMILESCOC(=O)NN(C(=O)[C@@H](CC(=O)OCC(=O)c1ccc(-c2ccc(C(=O)COC(=O)C[C@@H](OC(C)(C)O)C(=O)N(NC(=O)OC)C(C)C)cc2)cc1)OC(C)(C)O)C(C)C
InChIInChI=1S/C40H54N4O16/c1-23(2)43(41-37(51)55-9)35(49)31(59-39(5,6)53)19-33(47)57-21-29(45)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30(46)22-58-34(48)20-32(60-40(7,8)54)36(50)44(24(3)4)42-38(52)56-10/h11-18,23-24,31-32,53-54H,19-22H2,1-10H3,(H,41,51)(H,42,52)/t31-,32-/m1/s1
InChIKeyFKEDRJBABLXVIW-ROJLCIKYSA-N
XLogP2.83
TPSA262.94 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.88
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[4-[4-[2-[(3R)-3-(2-hydroxypropan-2-yloxy)-4-[(methoxycarbonylamino)-propan-2-ylamino]-4-oxobutanoyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl] (3R)-3-(2-hydroxypropan-2-yloxy)-4-[(methoxycarbonylamino)-propan-2-ylamino]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-[2-[(3R)-3-(2-hydroxypropan-2-yloxy)-4-[(methoxycarbonylamino)-propan-2-ylamino]-4-oxobutanoyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl] (3R)-3-(2-hydroxypropan-2-yloxy)-4-[(methoxycarbonylamino)-propan-2-ylamino]-4-oxobutanoate?
The IUPAC name of [2-[4-[4-[2-[(3R)-3-(2-hydroxypropan-2-yloxy)-4-[(methoxycarbonylamino)-propan-2-ylamino]-4-oxobutanoyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl] (3R)-3-(2-hydroxypropan-2-yloxy)-4-[(methoxycarbonylamino)-propan-2-ylamino]-4-oxobutanoate (CID 131966934) is [2-[4-[4-[2-[(3R)-3-(2-hydroxypropan-2-yloxy)-4-[(methoxycarbonylamino)-propan-2-ylamino]-4-oxobutanoyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl] (3R)-3-(2-hydroxypropan-2-yloxy)-4-[(methoxycarbonylamino)-propan-2-ylamino]-4-oxobutanoate.
What is the SMILES notation for [2-[4-[4-[2-[(3R)-3-(2-hydroxypropan-2-yloxy)-4-[(methoxycarbonylamino)-propan-2-ylamino]-4-oxobutanoyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl] (3R)-3-(2-hydroxypropan-2-yloxy)-4-[(methoxycarbonylamino)-propan-2-ylamino]-4-oxobutanoate?
The canonical SMILES for [2-[4-[4-[2-[(3R)-3-(2-hydroxypropan-2-yloxy)-4-[(methoxycarbonylamino)-propan-2-ylamino]-4-oxobutanoyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl] (3R)-3-(2-hydroxypropan-2-yloxy)-4-[(methoxycarbonylamino)-propan-2-ylamino]-4-oxobutanoate is COC(=O)NN(C(=O)[C@@H](CC(=O)OCC(=O)c1ccc(-c2ccc(C(=O)COC(=O)C[C@@H](OC(C)(C)O)C(=O)N(NC(=O)OC)C(C)C)cc2)cc1)OC(C)(C)O)C(C)C.
What is the InChIKey of [2-[4-[4-[2-[(3R)-3-(2-hydroxypropan-2-yloxy)-4-[(methoxycarbonylamino)-propan-2-ylamino]-4-oxobutanoyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl] (3R)-3-(2-hydroxypropan-2-yloxy)-4-[(methoxycarbonylamino)-propan-2-ylamino]-4-oxobutanoate?
The InChIKey is FKEDRJBABLXVIW-ROJLCIKYSA-N. The full InChI is InChI=1S/C40H54N4O16/c1-23(2)43(41-37(51)55-9)35(49)31(59-39(5,6)53)19-33(47)57-21-29(45)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30(46)22-58-34(48)20-32(60-40(7,8)54)36(50)44(24(3)4)42-38(52)56-10/h11-18,23-24,31-32,53-54H,19-22H2,1-10H3,(H,41,51)(H,42,52)/t31-,32-/m1/s1.
What are the key properties of [2-[4-[4-[2-[(3R)-3-(2-hydroxypropan-2-yloxy)-4-[(methoxycarbonylamino)-propan-2-ylamino]-4-oxobutanoyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl] (3R)-3-(2-hydroxypropan-2-yloxy)-4-[(methoxycarbonylamino)-propan-2-ylamino]-4-oxobutanoate?
[2-[4-[4-[2-[(3R)-3-(2-hydroxypropan-2-yloxy)-4-[(methoxycarbonylamino)-propan-2-ylamino]-4-oxobutanoyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl] (3R)-3-(2-hydroxypropan-2-yloxy)-4-[(methoxycarbonylamino)-propan-2-ylamino]-4-oxobutanoate has a molecular weight of 846.88 g/mol, XLogP of 2.83, 19 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-[2-[(3R)-3-(2-hydroxypropan-2-yloxy)-4-[(methoxycarbonylamino)-propan-2-ylamino]-4-oxobutanoyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl] (3R)-3-(2-hydroxypropan-2-yloxy)-4-[(methoxycarbonylamino)-propan-2-ylamino]-4-oxobutanoate is sourced from PubChem (CID 131966934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).