[2-[[2-[18-[1-[[4-(2-chloroprop-2-enoyloxy)-2-pyridinyl]-(2-methylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-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]-3-phenylpropanoyl]-(2-methylpropyl)amino]-4-pyridinyl] 2-chloropropanoate

C102H94Cl2N6O14 — CID 167211173

IUPAC[2-[[2-[18-[1-[[4-(2-chloroprop-2-enoyloxy)-2-pyridinyl]-(2-methylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-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]-3-phenylpropanoyl]-(2-methylpropyl)amino]-4-pyridinyl] 2-chloropropanoate
SMILESC=C(Cl)C(=O)Oc1ccnc(N(CC(C)C)C(=O)C(Cc2ccccc2)N2C(=O)c3cc(Oc4ccc(C(C)C)cc4)c4c5c(Oc6ccc(C(C)C)cc6)cc6c7c(cc(Oc8ccc(C(C)C)cc8)c(c8c(Oc9ccc(C(C)C)cc9)cc(c3c48)C2=O)c75)C(=O)N(C(Cc2ccccc2)C(=O)N(CC(C)C)c2cc(OC(=O)C(C)Cl)ccn2)C6=O)c1
InChIInChI=1S/C102H94Cl2N6O14/c1-55(2)53-107(85-47-73(41-43-105-85)123-101(117)61(13)103)99(115)79(45-63-21-17-15-18-22-63)109-95(111)75-49-81(119-69-33-25-65(26-34-69)57(5)6)89-91-83(121-71-37-29-67(30-38-71)59(9)10)51-77-88-78(98(114)110(97(77)113)80(46-64-23-19-16-20-24-64)100(116)108(54-56(3)4)86-48-74(42-44-106-86)124-102(118)62(14)104)52-84(122-72-39-31-68(32-40-72)60(11)12)92(94(88)91)90-82(50-76(96(109)112)87(75)93(89)90)120-70-35-27-66(28-36-70)58(7)8/h15-44,47-52,55-60,62,79-80H,13,45-46,53-54H2,1-12,14H3
InChIKeyPLGQDUPZGNAVOF-UHFFFAOYSA-N
MW1698.81 g/mol
LogP23.17
Rot. Bonds30

About [2-[[2-[18-[1-[[4-(2-chloroprop-2-enoyloxy)-2-pyridinyl]-(2-methylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-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]-3-phenylpropanoyl]-(2-methylpropyl)amino]-4-pyridinyl] 2-chloropropanoate

[2-[[2-[18-[1-[[4-(2-chloroprop-2-enoyloxy)-2-pyridinyl]-(2-methylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-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]-3-phenylpropanoyl]-(2-methylpropyl)amino]-4-pyridinyl] 2-chloropropanoate (PubChem CID 167211173) has the molecular formula C102H94Cl2N6O14 and a molecular weight of 1698.81 g/mol. Its IUPAC name is [2-[[2-[18-[1-[[4-(2-chloroprop-2-enoyloxy)-2-pyridinyl]-(2-methylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-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]-3-phenylpropanoyl]-(2-methylpropyl)amino]-4-pyridinyl] 2-chloropropanoate.

Molecular Properties

Compound Name[2-[[2-[18-[1-[[4-(2-chloroprop-2-enoyloxy)-2-pyridinyl]-(2-methylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-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]-3-phenylpropanoyl]-(2-methylpropyl)amino]-4-pyridinyl] 2-chloropropanoate
PubChem CID167211173
Molecular FormulaC102H94Cl2N6O14
Molecular Weight1698.81 g/mol
Exact Mass1696.62
IUPAC Name[2-[[2-[18-[1-[[4-(2-chloroprop-2-enoyloxy)-2-pyridinyl]-(2-methylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-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]-3-phenylpropanoyl]-(2-methylpropyl)amino]-4-pyridinyl] 2-chloropropanoate
SMILESC=C(Cl)C(=O)Oc1ccnc(N(CC(C)C)C(=O)C(Cc2ccccc2)N2C(=O)c3cc(Oc4ccc(C(C)C)cc4)c4c5c(Oc6ccc(C(C)C)cc6)cc6c7c(cc(Oc8ccc(C(C)C)cc8)c(c8c(Oc9ccc(C(C)C)cc9)cc(c3c48)C2=O)c75)C(=O)N(C(Cc2ccccc2)C(=O)N(CC(C)C)c2cc(OC(=O)C(C)Cl)ccn2)C6=O)c1
InChIInChI=1S/C102H94Cl2N6O14/c1-55(2)53-107(85-47-73(41-43-105-85)123-101(117)61(13)103)99(115)79(45-63-21-17-15-18-22-63)109-95(111)75-49-81(119-69-33-25-65(26-34-69)57(5)6)89-91-83(121-71-37-29-67(30-38-71)59(9)10)51-77-88-78(98(114)110(97(77)113)80(46-64-23-19-16-20-24-64)100(116)108(54-56(3)4)86-48-74(42-44-106-86)124-102(118)62(14)104)52-84(122-72-39-31-68(32-40-72)60(11)12)92(94(88)91)90-82(50-76(96(109)112)87(75)93(89)90)120-70-35-27-66(28-36-70)58(7)8/h15-44,47-52,55-60,62,79-80H,13,45-46,53-54H2,1-12,14H3
InChIKeyPLGQDUPZGNAVOF-UHFFFAOYSA-N
XLogP23.17
TPSA230.68 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001698.81
LogP ≤ 523.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-[18-[1-[[4-(2-chloroprop-2-enoyloxy)-2-pyridinyl]-(2-methylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-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]-3-phenylpropanoyl]-(2-methylpropyl)amino]-4-pyridinyl] 2-chloropropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-[18-[1-[[4-(2-chloroprop-2-enoyloxy)-2-pyridinyl]-(2-methylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-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]-3-phenylpropanoyl]-(2-methylpropyl)amino]-4-pyridinyl] 2-chloropropanoate?
The IUPAC name of [2-[[2-[18-[1-[[4-(2-chloroprop-2-enoyloxy)-2-pyridinyl]-(2-methylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-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]-3-phenylpropanoyl]-(2-methylpropyl)amino]-4-pyridinyl] 2-chloropropanoate (CID 167211173) is [2-[[2-[18-[1-[[4-(2-chloroprop-2-enoyloxy)-2-pyridinyl]-(2-methylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-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]-3-phenylpropanoyl]-(2-methylpropyl)amino]-4-pyridinyl] 2-chloropropanoate.
What is the SMILES notation for [2-[[2-[18-[1-[[4-(2-chloroprop-2-enoyloxy)-2-pyridinyl]-(2-methylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-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]-3-phenylpropanoyl]-(2-methylpropyl)amino]-4-pyridinyl] 2-chloropropanoate?
The canonical SMILES for [2-[[2-[18-[1-[[4-(2-chloroprop-2-enoyloxy)-2-pyridinyl]-(2-methylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-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]-3-phenylpropanoyl]-(2-methylpropyl)amino]-4-pyridinyl] 2-chloropropanoate is C=C(Cl)C(=O)Oc1ccnc(N(CC(C)C)C(=O)C(Cc2ccccc2)N2C(=O)c3cc(Oc4ccc(C(C)C)cc4)c4c5c(Oc6ccc(C(C)C)cc6)cc6c7c(cc(Oc8ccc(C(C)C)cc8)c(c8c(Oc9ccc(C(C)C)cc9)cc(c3c48)C2=O)c75)C(=O)N(C(Cc2ccccc2)C(=O)N(CC(C)C)c2cc(OC(=O)C(C)Cl)ccn2)C6=O)c1.
What is the InChIKey of [2-[[2-[18-[1-[[4-(2-chloroprop-2-enoyloxy)-2-pyridinyl]-(2-methylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-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]-3-phenylpropanoyl]-(2-methylpropyl)amino]-4-pyridinyl] 2-chloropropanoate?
The InChIKey is PLGQDUPZGNAVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H94Cl2N6O14/c1-55(2)53-107(85-47-73(41-43-105-85)123-101(117)61(13)103)99(115)79(45-63-21-17-15-18-22-63)109-95(111)75-49-81(119-69-33-25-65(26-34-69)57(5)6)89-91-83(121-71-37-29-67(30-38-71)59(9)10)51-77-88-78(98(114)110(97(77)113)80(46-64-23-19-16-20-24-64)100(116)108(54-56(3)4)86-48-74(42-44-106-86)124-102(118)62(14)104)52-84(122-72-39-31-68(32-40-72)60(11)12)92(94(88)91)90-82(50-76(96(109)112)87(75)93(89)90)120-70-35-27-66(28-36-70)58(7)8/h15-44,47-52,55-60,62,79-80H,13,45-46,53-54H2,1-12,14H3.
What are the key properties of [2-[[2-[18-[1-[[4-(2-chloroprop-2-enoyloxy)-2-pyridinyl]-(2-methylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-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]-3-phenylpropanoyl]-(2-methylpropyl)amino]-4-pyridinyl] 2-chloropropanoate?
[2-[[2-[18-[1-[[4-(2-chloroprop-2-enoyloxy)-2-pyridinyl]-(2-methylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-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]-3-phenylpropanoyl]-(2-methylpropyl)amino]-4-pyridinyl] 2-chloropropanoate has a molecular weight of 1698.81 g/mol, XLogP of 23.17, 30 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[18-[1-[[4-(2-chloroprop-2-enoyloxy)-2-pyridinyl]-(2-methylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-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]-3-phenylpropanoyl]-(2-methylpropyl)amino]-4-pyridinyl] 2-chloropropanoate is sourced from PubChem (CID 167211173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).