[1-[2-chloro-5-(2-methylpropylcarbamoyl)anilino]-3-(4-isocyanophenyl)-1,3-dioxopropan-2-yl] morpholine-4-carboxylate;[[4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-pyridinyl]-isocyanomethyl] N,N-dimethylcarbamate;1-isocyano-1-pyridin-2-yloxybutan-2-one;methyl 4-[1-(2-methoxy-5-methylanilino)-3-(1-methylcyclopropyl)-1,3-dioxopropan-2-yl]oxybenzoate

C81H88ClN11O18 — CID 54126315

IUPAC[1-[2-chloro-5-(2-methylpropylcarbamoyl)anilino]-3-(4-isocyanophenyl)-1,3-dioxopropan-2-yl] morpholine-4-carboxylate;[[4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-pyridinyl]-isocyanomethyl] N,N-dimethylcarbamate;1-isocyano-1-pyridin-2-yloxybutan-2-one;methyl 4-[1-(2-methoxy-5-methylanilino)-3-(1-methylcyclopropyl)-1,3-dioxopropan-2-yl]oxybenzoate
SMILESCOC(=O)c1ccc(OC(C(=O)Nc2cc(C)ccc2OC)C(=O)C2(C)CC2)cc1.[C-]#[N+]C(OC(=O)N(C)C)c1cc(NC(=O)C(CC)Oc2ccc(C)cc2C)ccn1.[C-]#[N+]C(Oc1ccccn1)C(=O)CC.[C-]#[N+]c1ccc(C(=O)C(OC(=O)N2CCOCC2)C(=O)Nc2cc(C(=O)NCC(C)C)ccc2Cl)cc1
InChIInChI=1S/C26H27ClN4O6.C23H25NO6.C22H26N4O4.C10H10N2O2/c1-16(2)15-29-24(33)18-6-9-20(27)21(14-18)30-25(34)23(37-26(35)31-10-12-36-13-11-31)22(32)17-4-7-19(28-3)8-5-17;1-14-5-10-18(28-3)17(13-14)24-21(26)19(20(25)23(2)11-12-23)30-16-8-6-15(7-9-16)22(27)29-4;1-7-18(29-19-9-8-14(2)12-15(19)3)20(27)25-16-10-11-24-17(13-16)21(23-4)30-22(28)26(5)6;1-3-8(13)10(11-2)14-9-6-4-5-7-12-9/h4-9,14,16,23H,10-13,15H2,1-2H3,(H,29,33)(H,30,34);5-10,13,19H,11-12H2,1-4H3,(H,24,26);8-13,18,21H,7H2,1-3,5-6H3,(H,24,25,27);4-7,10H,3H2,1H3
InChIKeyNREXYZZRRNQJIL-UHFFFAOYSA-N
MW1539.11 g/mol
LogP13.28
Rot. Bonds27

About [1-[2-chloro-5-(2-methylpropylcarbamoyl)anilino]-3-(4-isocyanophenyl)-1,3-dioxopropan-2-yl] morpholine-4-carboxylate;[[4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-pyridinyl]-isocyanomethyl] N,N-dimethylcarbamate;1-isocyano-1-pyridin-2-yloxybutan-2-one;methyl 4-[1-(2-methoxy-5-methylanilino)-3-(1-methylcyclopropyl)-1,3-dioxopropan-2-yl]oxybenzoate

[1-[2-chloro-5-(2-methylpropylcarbamoyl)anilino]-3-(4-isocyanophenyl)-1,3-dioxopropan-2-yl] morpholine-4-carboxylate;[[4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-pyridinyl]-isocyanomethyl] N,N-dimethylcarbamate;1-isocyano-1-pyridin-2-yloxybutan-2-one;methyl 4-[1-(2-methoxy-5-methylanilino)-3-(1-methylcyclopropyl)-1,3-dioxopropan-2-yl]oxybenzoate (PubChem CID 54126315) has the molecular formula C81H88ClN11O18 and a molecular weight of 1539.11 g/mol. Its IUPAC name is [1-[2-chloro-5-(2-methylpropylcarbamoyl)anilino]-3-(4-isocyanophenyl)-1,3-dioxopropan-2-yl] morpholine-4-carboxylate;[[4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-pyridinyl]-isocyanomethyl] N,N-dimethylcarbamate;1-isocyano-1-pyridin-2-yloxybutan-2-one;methyl 4-[1-(2-methoxy-5-methylanilino)-3-(1-methylcyclopropyl)-1,3-dioxopropan-2-yl]oxybenzoate.

Molecular Properties

Compound Name[1-[2-chloro-5-(2-methylpropylcarbamoyl)anilino]-3-(4-isocyanophenyl)-1,3-dioxopropan-2-yl] morpholine-4-carboxylate;[[4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-pyridinyl]-isocyanomethyl] N,N-dimethylcarbamate;1-isocyano-1-pyridin-2-yloxybutan-2-one;methyl 4-[1-(2-methoxy-5-methylanilino)-3-(1-methylcyclopropyl)-1,3-dioxopropan-2-yl]oxybenzoate
PubChem CID54126315
Molecular FormulaC81H88ClN11O18
Molecular Weight1539.11 g/mol
Exact Mass1537.60
IUPAC Name[1-[2-chloro-5-(2-methylpropylcarbamoyl)anilino]-3-(4-isocyanophenyl)-1,3-dioxopropan-2-yl] morpholine-4-carboxylate;[[4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-pyridinyl]-isocyanomethyl] N,N-dimethylcarbamate;1-isocyano-1-pyridin-2-yloxybutan-2-one;methyl 4-[1-(2-methoxy-5-methylanilino)-3-(1-methylcyclopropyl)-1,3-dioxopropan-2-yl]oxybenzoate
SMILESCOC(=O)c1ccc(OC(C(=O)Nc2cc(C)ccc2OC)C(=O)C2(C)CC2)cc1.[C-]#[N+]C(OC(=O)N(C)C)c1cc(NC(=O)C(CC)Oc2ccc(C)cc2C)ccn1.[C-]#[N+]C(Oc1ccccn1)C(=O)CC.[C-]#[N+]c1ccc(C(=O)C(OC(=O)N2CCOCC2)C(=O)Nc2cc(C(=O)NCC(C)C)ccc2Cl)cc1
InChIInChI=1S/C26H27ClN4O6.C23H25NO6.C22H26N4O4.C10H10N2O2/c1-16(2)15-29-24(33)18-6-9-20(27)21(14-18)30-25(34)23(37-26(35)31-10-12-36-13-11-31)22(32)17-4-7-19(28-3)8-5-17;1-14-5-10-18(28-3)17(13-14)24-21(26)19(20(25)23(2)11-12-23)30-16-8-6-15(7-9-16)22(27)29-4;1-7-18(29-19-9-8-14(2)12-15(19)3)20(27)25-16-10-11-24-17(13-16)21(23-4)30-22(28)26(5)6;1-3-8(13)10(11-2)14-9-6-4-5-7-12-9/h4-9,14,16,23H,10-13,15H2,1-2H3,(H,29,33)(H,30,34);5-10,13,19H,11-12H2,1-4H3,(H,24,26);8-13,18,21H,7H2,1-3,5-6H3,(H,24,25,27);4-7,10H,3H2,1H3
InChIKeyNREXYZZRRNQJIL-UHFFFAOYSA-N
XLogP13.28
TPSA338.00 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds27
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001539.11
LogP ≤ 513.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [1-[2-chloro-5-(2-methylpropylcarbamoyl)anilino]-3-(4-isocyanophenyl)-1,3-dioxopropan-2-yl] morpholine-4-carboxylate;[[4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-pyridinyl]-isocyanomethyl] N,N-dimethylcarbamate;1-isocyano-1-pyridin-2-yloxybutan-2-one;methyl 4-[1-(2-methoxy-5-methylanilino)-3-(1-methylcyclopropyl)-1,3-dioxopropan-2-yl]oxybenzoate with MolForge

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Related Compounds

4-chloro-3-[[2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenoxy]-3-[3-(methanesulfonamido)-4-methoxyphenyl]-3-oxopropanoyl]amino]-N-ethylbenzamide;N-(2,5-dimethoxyphenyl)-3-(1-methylcyclopropyl)-2-(4-methylphenoxy)-3-oxopropanamide;(4-methoxyphenyl) 4-[1-(1,3-benzoxazol-2-yl)-2-[4-(methanesulfonamido)anilino]-2-oxoethoxy]benzenesulfinate
CID 90689893
methyl 4-chloro-3-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzoate
CID 99959839
2-(2,4-dimethylphenoxy)-N-(2-methoxy-5-methylphenyl)butanamide
CID 132651179
[1-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] acetate
CID 54333146
(2S)-2-(4-chlorophenoxy)-N-(2-methoxy-5-methylphenyl)butanamide
CID 9172738
methyl 4-chloro-3-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]benzoate
CID 30396160
(2R)-2-(4-chloro-3-methylphenoxy)-N-[2-(morpholine-4-carbonyl)phenyl]butanamide
CID 99133130
methyl 4-methyl-3-[2-(2-methylphenoxy)butanoylamino]benzoate
CID 43916305
(2S)-2-(3,4-dimethylphenoxy)-N-(2-methoxy-5-methylphenyl)butanamide
CID 94013147
2-(3,4-dimethylphenoxy)-N-[2-(morpholine-4-carbonyl)phenyl]butanamide
CID 53284374
N-(5-chloro-2-methoxyphenyl)-2-(2-methylphenoxy)butanamide
CID 43916218
(2R)-2-(2-chlorophenoxy)-N-(2,4-dimethylphenyl)butanamide
CID 30396975

Frequently Asked Questions

What is the IUPAC name of [1-[2-chloro-5-(2-methylpropylcarbamoyl)anilino]-3-(4-isocyanophenyl)-1,3-dioxopropan-2-yl] morpholine-4-carboxylate;[[4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-pyridinyl]-isocyanomethyl] N,N-dimethylcarbamate;1-isocyano-1-pyridin-2-yloxybutan-2-one;methyl 4-[1-(2-methoxy-5-methylanilino)-3-(1-methylcyclopropyl)-1,3-dioxopropan-2-yl]oxybenzoate?
The IUPAC name of [1-[2-chloro-5-(2-methylpropylcarbamoyl)anilino]-3-(4-isocyanophenyl)-1,3-dioxopropan-2-yl] morpholine-4-carboxylate;[[4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-pyridinyl]-isocyanomethyl] N,N-dimethylcarbamate;1-isocyano-1-pyridin-2-yloxybutan-2-one;methyl 4-[1-(2-methoxy-5-methylanilino)-3-(1-methylcyclopropyl)-1,3-dioxopropan-2-yl]oxybenzoate (CID 54126315) is [1-[2-chloro-5-(2-methylpropylcarbamoyl)anilino]-3-(4-isocyanophenyl)-1,3-dioxopropan-2-yl] morpholine-4-carboxylate;[[4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-pyridinyl]-isocyanomethyl] N,N-dimethylcarbamate;1-isocyano-1-pyridin-2-yloxybutan-2-one;methyl 4-[1-(2-methoxy-5-methylanilino)-3-(1-methylcyclopropyl)-1,3-dioxopropan-2-yl]oxybenzoate.
What is the SMILES notation for [1-[2-chloro-5-(2-methylpropylcarbamoyl)anilino]-3-(4-isocyanophenyl)-1,3-dioxopropan-2-yl] morpholine-4-carboxylate;[[4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-pyridinyl]-isocyanomethyl] N,N-dimethylcarbamate;1-isocyano-1-pyridin-2-yloxybutan-2-one;methyl 4-[1-(2-methoxy-5-methylanilino)-3-(1-methylcyclopropyl)-1,3-dioxopropan-2-yl]oxybenzoate?
The canonical SMILES for [1-[2-chloro-5-(2-methylpropylcarbamoyl)anilino]-3-(4-isocyanophenyl)-1,3-dioxopropan-2-yl] morpholine-4-carboxylate;[[4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-pyridinyl]-isocyanomethyl] N,N-dimethylcarbamate;1-isocyano-1-pyridin-2-yloxybutan-2-one;methyl 4-[1-(2-methoxy-5-methylanilino)-3-(1-methylcyclopropyl)-1,3-dioxopropan-2-yl]oxybenzoate is COC(=O)c1ccc(OC(C(=O)Nc2cc(C)ccc2OC)C(=O)C2(C)CC2)cc1.[C-]#[N+]C(OC(=O)N(C)C)c1cc(NC(=O)C(CC)Oc2ccc(C)cc2C)ccn1.[C-]#[N+]C(Oc1ccccn1)C(=O)CC.[C-]#[N+]c1ccc(C(=O)C(OC(=O)N2CCOCC2)C(=O)Nc2cc(C(=O)NCC(C)C)ccc2Cl)cc1.
What is the InChIKey of [1-[2-chloro-5-(2-methylpropylcarbamoyl)anilino]-3-(4-isocyanophenyl)-1,3-dioxopropan-2-yl] morpholine-4-carboxylate;[[4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-pyridinyl]-isocyanomethyl] N,N-dimethylcarbamate;1-isocyano-1-pyridin-2-yloxybutan-2-one;methyl 4-[1-(2-methoxy-5-methylanilino)-3-(1-methylcyclopropyl)-1,3-dioxopropan-2-yl]oxybenzoate?
The InChIKey is NREXYZZRRNQJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O6.C23H25NO6.C22H26N4O4.C10H10N2O2/c1-16(2)15-29-24(33)18-6-9-20(27)21(14-18)30-25(34)23(37-26(35)31-10-12-36-13-11-31)22(32)17-4-7-19(28-3)8-5-17;1-14-5-10-18(28-3)17(13-14)24-21(26)19(20(25)23(2)11-12-23)30-16-8-6-15(7-9-16)22(27)29-4;1-7-18(29-19-9-8-14(2)12-15(19)3)20(27)25-16-10-11-24-17(13-16)21(23-4)30-22(28)26(5)6;1-3-8(13)10(11-2)14-9-6-4-5-7-12-9/h4-9,14,16,23H,10-13,15H2,1-2H3,(H,29,33)(H,30,34);5-10,13,19H,11-12H2,1-4H3,(H,24,26);8-13,18,21H,7H2,1-3,5-6H3,(H,24,25,27);4-7,10H,3H2,1H3.
What are the key properties of [1-[2-chloro-5-(2-methylpropylcarbamoyl)anilino]-3-(4-isocyanophenyl)-1,3-dioxopropan-2-yl] morpholine-4-carboxylate;[[4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-pyridinyl]-isocyanomethyl] N,N-dimethylcarbamate;1-isocyano-1-pyridin-2-yloxybutan-2-one;methyl 4-[1-(2-methoxy-5-methylanilino)-3-(1-methylcyclopropyl)-1,3-dioxopropan-2-yl]oxybenzoate?
[1-[2-chloro-5-(2-methylpropylcarbamoyl)anilino]-3-(4-isocyanophenyl)-1,3-dioxopropan-2-yl] morpholine-4-carboxylate;[[4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-pyridinyl]-isocyanomethyl] N,N-dimethylcarbamate;1-isocyano-1-pyridin-2-yloxybutan-2-one;methyl 4-[1-(2-methoxy-5-methylanilino)-3-(1-methylcyclopropyl)-1,3-dioxopropan-2-yl]oxybenzoate has a molecular weight of 1539.11 g/mol, XLogP of 13.28, 27 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-chloro-5-(2-methylpropylcarbamoyl)anilino]-3-(4-isocyanophenyl)-1,3-dioxopropan-2-yl] morpholine-4-carboxylate;[[4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-pyridinyl]-isocyanomethyl] N,N-dimethylcarbamate;1-isocyano-1-pyridin-2-yloxybutan-2-one;methyl 4-[1-(2-methoxy-5-methylanilino)-3-(1-methylcyclopropyl)-1,3-dioxopropan-2-yl]oxybenzoate is sourced from PubChem (CID 54126315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).