[2-[[2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[2-[[4-(2-methylidenebutanoyloxy)-2-pyridinyl]amino]-2-oxoethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetyl]amino]-4-pyridinyl] 2-methylidenebutanoate

C88H82N6O14 — CID 166049990

IUPAC[2-[[2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[2-[[4-(2-methylidenebutanoyloxy)-2-pyridinyl]amino]-2-oxoethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetyl]amino]-4-pyridinyl] 2-methylidenebutanoate
SMILESC=C(CC)C(=O)Oc1ccnc(NC(=O)CN2C(=O)c3cc(Oc4ccc(C(C)(C)C)cc4)c4c5c(Oc6ccc(C(C)(C)C)cc6)cc6c7c(cc(Oc8ccc(C(C)(C)C)cc8)c(c8c(Oc9ccc(C(C)(C)C)cc9)cc(c3c48)C2=O)c75)C(=O)N(CC(=O)Nc2cc(OC(=O)C(=C)CC)ccn2)C6=O)c1
InChIInChI=1S/C88H82N6O14/c1-17-47(3)83(101)107-57-35-37-89-67(39-57)91-69(95)45-93-79(97)59-41-63(103-53-27-19-49(20-28-53)85(5,6)7)73-75-65(105-55-31-23-51(24-32-55)87(11,12)13)43-61-72-62(82(100)94(81(61)99)46-70(96)92-68-40-58(36-38-90-68)108-84(102)48(4)18-2)44-66(106-56-33-25-52(26-34-56)88(14,15)16)76(78(72)75)74-64(42-60(80(93)98)71(59)77(73)74)104-54-29-21-50(22-30-54)86(8,9)10/h19-44H,3-4,17-18,45-46H2,1-2,5-16H3,(H,89,91,95)(H,90,92,96)
InChIKeyMAOLQCWILPODTC-UHFFFAOYSA-N
MW1447.65 g/mol
LogP19.10
Rot. Bonds20

About [2-[[2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[2-[[4-(2-methylidenebutanoyloxy)-2-pyridinyl]amino]-2-oxoethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetyl]amino]-4-pyridinyl] 2-methylidenebutanoate

[2-[[2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[2-[[4-(2-methylidenebutanoyloxy)-2-pyridinyl]amino]-2-oxoethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetyl]amino]-4-pyridinyl] 2-methylidenebutanoate (PubChem CID 166049990) has the molecular formula C88H82N6O14 and a molecular weight of 1447.65 g/mol. Its IUPAC name is [2-[[2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[2-[[4-(2-methylidenebutanoyloxy)-2-pyridinyl]amino]-2-oxoethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetyl]amino]-4-pyridinyl] 2-methylidenebutanoate.

Molecular Properties

Compound Name[2-[[2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[2-[[4-(2-methylidenebutanoyloxy)-2-pyridinyl]amino]-2-oxoethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetyl]amino]-4-pyridinyl] 2-methylidenebutanoate
PubChem CID166049990
Molecular FormulaC88H82N6O14
Molecular Weight1447.65 g/mol
Exact Mass1446.59
IUPAC Name[2-[[2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[2-[[4-(2-methylidenebutanoyloxy)-2-pyridinyl]amino]-2-oxoethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetyl]amino]-4-pyridinyl] 2-methylidenebutanoate
SMILESC=C(CC)C(=O)Oc1ccnc(NC(=O)CN2C(=O)c3cc(Oc4ccc(C(C)(C)C)cc4)c4c5c(Oc6ccc(C(C)(C)C)cc6)cc6c7c(cc(Oc8ccc(C(C)(C)C)cc8)c(c8c(Oc9ccc(C(C)(C)C)cc9)cc(c3c48)C2=O)c75)C(=O)N(CC(=O)Nc2cc(OC(=O)C(=C)CC)ccn2)C6=O)c1
InChIInChI=1S/C88H82N6O14/c1-17-47(3)83(101)107-57-35-37-89-67(39-57)91-69(95)45-93-79(97)59-41-63(103-53-27-19-49(20-28-53)85(5,6)7)73-75-65(105-55-31-23-51(24-32-55)87(11,12)13)43-61-72-62(82(100)94(81(61)99)46-70(96)92-68-40-58(36-38-90-68)108-84(102)48(4)18-2)44-66(106-56-33-25-52(26-34-56)88(14,15)16)76(78(72)75)74-64(42-60(80(93)98)71(59)77(73)74)104-54-29-21-50(22-30-54)86(8,9)10/h19-44H,3-4,17-18,45-46H2,1-2,5-16H3,(H,89,91,95)(H,90,92,96)
InChIKeyMAOLQCWILPODTC-UHFFFAOYSA-N
XLogP19.10
TPSA248.26 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001447.65
LogP ≤ 519.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [2-[[2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[2-[[4-(2-methylidenebutanoyloxy)-2-pyridinyl]amino]-2-oxoethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetyl]amino]-4-pyridinyl] 2-methylidenebutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[2-[[4-(2-methylidenebutanoyloxy)-2-pyridinyl]amino]-2-oxoethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetyl]amino]-4-pyridinyl] 2-methylidenebutanoate?
The IUPAC name of [2-[[2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[2-[[4-(2-methylidenebutanoyloxy)-2-pyridinyl]amino]-2-oxoethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetyl]amino]-4-pyridinyl] 2-methylidenebutanoate (CID 166049990) is [2-[[2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[2-[[4-(2-methylidenebutanoyloxy)-2-pyridinyl]amino]-2-oxoethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetyl]amino]-4-pyridinyl] 2-methylidenebutanoate.
What is the SMILES notation for [2-[[2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[2-[[4-(2-methylidenebutanoyloxy)-2-pyridinyl]amino]-2-oxoethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetyl]amino]-4-pyridinyl] 2-methylidenebutanoate?
The canonical SMILES for [2-[[2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[2-[[4-(2-methylidenebutanoyloxy)-2-pyridinyl]amino]-2-oxoethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetyl]amino]-4-pyridinyl] 2-methylidenebutanoate is C=C(CC)C(=O)Oc1ccnc(NC(=O)CN2C(=O)c3cc(Oc4ccc(C(C)(C)C)cc4)c4c5c(Oc6ccc(C(C)(C)C)cc6)cc6c7c(cc(Oc8ccc(C(C)(C)C)cc8)c(c8c(Oc9ccc(C(C)(C)C)cc9)cc(c3c48)C2=O)c75)C(=O)N(CC(=O)Nc2cc(OC(=O)C(=C)CC)ccn2)C6=O)c1.
What is the InChIKey of [2-[[2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[2-[[4-(2-methylidenebutanoyloxy)-2-pyridinyl]amino]-2-oxoethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetyl]amino]-4-pyridinyl] 2-methylidenebutanoate?
The InChIKey is MAOLQCWILPODTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H82N6O14/c1-17-47(3)83(101)107-57-35-37-89-67(39-57)91-69(95)45-93-79(97)59-41-63(103-53-27-19-49(20-28-53)85(5,6)7)73-75-65(105-55-31-23-51(24-32-55)87(11,12)13)43-61-72-62(82(100)94(81(61)99)46-70(96)92-68-40-58(36-38-90-68)108-84(102)48(4)18-2)44-66(106-56-33-25-52(26-34-56)88(14,15)16)76(78(72)75)74-64(42-60(80(93)98)71(59)77(73)74)104-54-29-21-50(22-30-54)86(8,9)10/h19-44H,3-4,17-18,45-46H2,1-2,5-16H3,(H,89,91,95)(H,90,92,96).
What are the key properties of [2-[[2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[2-[[4-(2-methylidenebutanoyloxy)-2-pyridinyl]amino]-2-oxoethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetyl]amino]-4-pyridinyl] 2-methylidenebutanoate?
[2-[[2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[2-[[4-(2-methylidenebutanoyloxy)-2-pyridinyl]amino]-2-oxoethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetyl]amino]-4-pyridinyl] 2-methylidenebutanoate has a molecular weight of 1447.65 g/mol, XLogP of 19.10, 20 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[2-[[4-(2-methylidenebutanoyloxy)-2-pyridinyl]amino]-2-oxoethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetyl]amino]-4-pyridinyl] 2-methylidenebutanoate is sourced from PubChem (CID 166049990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).