benzhydryl (2S)-3-[[2-[N,N-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoate

C47H54N6O10 — CID 156676129

IUPACbenzhydryl (2S)-3-[[2-[N,N-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoate
SMILES[H]/N=C(\N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)N1Cc2ccc(OC[C@H](ON3C(=O)c4ccccc4C3=O)C(=O)OC(c3ccccc3)c3ccccc3)cc2C1
InChIInChI=1S/C47H54N6O10/c1-46(2,3)61-44(57)49-23-25-51(26-24-50-45(58)62-47(4,5)6)43(48)52-28-33-21-22-35(27-34(33)29-52)59-30-38(63-53-40(54)36-19-13-14-20-37(36)41(53)55)42(56)60-39(31-15-9-7-10-16-31)32-17-11-8-12-18-32/h7-22,27,38-39,48H,23-26,28-30H2,1-6H3,(H,49,57)(H,50,58)/b48-43+/t38-/m0/s1
InChIKeyZHIUOKJSNCUMKY-IKRYJTRCSA-N
MW862.98 g/mol
LogP6.60
Rot. Bonds15

About benzhydryl (2S)-3-[[2-[N,N-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoate

benzhydryl (2S)-3-[[2-[N,N-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoate (PubChem CID 156676129) has the molecular formula C47H54N6O10 and a molecular weight of 862.98 g/mol. Its IUPAC name is benzhydryl (2S)-3-[[2-[N,N-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoate.

Molecular Properties

Compound Namebenzhydryl (2S)-3-[[2-[N,N-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoate
PubChem CID156676129
Molecular FormulaC47H54N6O10
Molecular Weight862.98 g/mol
Exact Mass862.39
IUPAC Namebenzhydryl (2S)-3-[[2-[N,N-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoate
SMILES[H]/N=C(\N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)N1Cc2ccc(OC[C@H](ON3C(=O)c4ccccc4C3=O)C(=O)OC(c3ccccc3)c3ccccc3)cc2C1
InChIInChI=1S/C47H54N6O10/c1-46(2,3)61-44(57)49-23-25-51(26-24-50-45(58)62-47(4,5)6)43(48)52-28-33-21-22-35(27-34(33)29-52)59-30-38(63-53-40(54)36-19-13-14-20-37(36)41(53)55)42(56)60-39(31-15-9-7-10-16-31)32-17-11-8-12-18-32/h7-22,27,38-39,48H,23-26,28-30H2,1-6H3,(H,49,57)(H,50,58)/b48-43+/t38-/m0/s1
InChIKeyZHIUOKJSNCUMKY-IKRYJTRCSA-N
XLogP6.60
TPSA189.13 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500862.98
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S)-3-[[2-[N,N-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoate?
The IUPAC name of benzhydryl (2S)-3-[[2-[N,N-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoate (CID 156676129) is benzhydryl (2S)-3-[[2-[N,N-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoate.
What is the SMILES notation for benzhydryl (2S)-3-[[2-[N,N-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoate?
The canonical SMILES for benzhydryl (2S)-3-[[2-[N,N-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoate is [H]/N=C(\N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)N1Cc2ccc(OC[C@H](ON3C(=O)c4ccccc4C3=O)C(=O)OC(c3ccccc3)c3ccccc3)cc2C1.
What is the InChIKey of benzhydryl (2S)-3-[[2-[N,N-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoate?
The InChIKey is ZHIUOKJSNCUMKY-IKRYJTRCSA-N. The full InChI is InChI=1S/C47H54N6O10/c1-46(2,3)61-44(57)49-23-25-51(26-24-50-45(58)62-47(4,5)6)43(48)52-28-33-21-22-35(27-34(33)29-52)59-30-38(63-53-40(54)36-19-13-14-20-37(36)41(53)55)42(56)60-39(31-15-9-7-10-16-31)32-17-11-8-12-18-32/h7-22,27,38-39,48H,23-26,28-30H2,1-6H3,(H,49,57)(H,50,58)/b48-43+/t38-/m0/s1.
What are the key properties of benzhydryl (2S)-3-[[2-[N,N-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoate?
benzhydryl (2S)-3-[[2-[N,N-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoate has a molecular weight of 862.98 g/mol, XLogP of 6.60, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2S)-3-[[2-[N,N-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoate is sourced from PubChem (CID 156676129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).