methyl 2-[[(1R,2S,5S,8R,9S,10S,14R,15R,23R)-20-(4-fluorophenyl)-1,2,8,9,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carbonyl]amino]-3-phenylpropanoate

C47H60FN3O3 — CID 90681551

IUPACmethyl 2-[[(1R,2S,5S,8R,9S,10S,14R,15R,23R)-20-(4-fluorophenyl)-1,2,8,9,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)Cc5cnn(-c6ccc(F)cc6)c5C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C47H60FN3O3/c1-29-20-23-47(42(53)50-36(41(52)54-8)26-31-12-10-9-11-13-31)25-24-45(6)35(39(47)30(29)2)18-19-38-44(5)27-32-28-49-51(34-16-14-33(48)15-17-34)40(32)43(3,4)37(44)21-22-46(38,45)7/h9-18,28-30,36-39H,19-27H2,1-8H3,(H,50,53)/t29-,30+,36?,37+,38-,39+,44+,45-,46-,47+/m1/s1
InChIKeyCKJCOHZMHCHGID-BZKHJWIMSA-N
MW734.01 g/mol
LogP9.58
Rot. Bonds6

About methyl 2-[[(1R,2S,5S,8R,9S,10S,14R,15R,23R)-20-(4-fluorophenyl)-1,2,8,9,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carbonyl]amino]-3-phenylpropanoate

methyl 2-[[(1R,2S,5S,8R,9S,10S,14R,15R,23R)-20-(4-fluorophenyl)-1,2,8,9,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carbonyl]amino]-3-phenylpropanoate (PubChem CID 90681551) has the molecular formula C47H60FN3O3 and a molecular weight of 734.01 g/mol. Its IUPAC name is methyl 2-[[(1R,2S,5S,8R,9S,10S,14R,15R,23R)-20-(4-fluorophenyl)-1,2,8,9,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[(1R,2S,5S,8R,9S,10S,14R,15R,23R)-20-(4-fluorophenyl)-1,2,8,9,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carbonyl]amino]-3-phenylpropanoate
PubChem CID90681551
Molecular FormulaC47H60FN3O3
Molecular Weight734.01 g/mol
Exact Mass733.46
IUPAC Namemethyl 2-[[(1R,2S,5S,8R,9S,10S,14R,15R,23R)-20-(4-fluorophenyl)-1,2,8,9,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)Cc5cnn(-c6ccc(F)cc6)c5C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C47H60FN3O3/c1-29-20-23-47(42(53)50-36(41(52)54-8)26-31-12-10-9-11-13-31)25-24-45(6)35(39(47)30(29)2)18-19-38-44(5)27-32-28-49-51(34-16-14-33(48)15-17-34)40(32)43(3,4)37(44)21-22-46(38,45)7/h9-18,28-30,36-39H,19-27H2,1-8H3,(H,50,53)/t29-,30+,36?,37+,38-,39+,44+,45-,46-,47+/m1/s1
InChIKeyCKJCOHZMHCHGID-BZKHJWIMSA-N
XLogP9.58
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.01
LogP ≤ 59.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[[(1R,2S,5S,8R,9S,10S,14R,15R,23R)-20-(4-fluorophenyl)-1,2,8,9,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carbonyl]amino]-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1R,2S,5S,8R,9S,10S,14R,15R,23R)-20-(4-fluorophenyl)-1,2,8,9,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[(1R,2S,5S,8R,9S,10S,14R,15R,23R)-20-(4-fluorophenyl)-1,2,8,9,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carbonyl]amino]-3-phenylpropanoate (CID 90681551) is methyl 2-[[(1R,2S,5S,8R,9S,10S,14R,15R,23R)-20-(4-fluorophenyl)-1,2,8,9,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[(1R,2S,5S,8R,9S,10S,14R,15R,23R)-20-(4-fluorophenyl)-1,2,8,9,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[(1R,2S,5S,8R,9S,10S,14R,15R,23R)-20-(4-fluorophenyl)-1,2,8,9,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carbonyl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)Cc5cnn(-c6ccc(F)cc6)c5C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of methyl 2-[[(1R,2S,5S,8R,9S,10S,14R,15R,23R)-20-(4-fluorophenyl)-1,2,8,9,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is CKJCOHZMHCHGID-BZKHJWIMSA-N. The full InChI is InChI=1S/C47H60FN3O3/c1-29-20-23-47(42(53)50-36(41(52)54-8)26-31-12-10-9-11-13-31)25-24-45(6)35(39(47)30(29)2)18-19-38-44(5)27-32-28-49-51(34-16-14-33(48)15-17-34)40(32)43(3,4)37(44)21-22-46(38,45)7/h9-18,28-30,36-39H,19-27H2,1-8H3,(H,50,53)/t29-,30+,36?,37+,38-,39+,44+,45-,46-,47+/m1/s1.
What are the key properties of methyl 2-[[(1R,2S,5S,8R,9S,10S,14R,15R,23R)-20-(4-fluorophenyl)-1,2,8,9,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carbonyl]amino]-3-phenylpropanoate?
methyl 2-[[(1R,2S,5S,8R,9S,10S,14R,15R,23R)-20-(4-fluorophenyl)-1,2,8,9,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 734.01 g/mol, XLogP of 9.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1R,2S,5S,8R,9S,10S,14R,15R,23R)-20-(4-fluorophenyl)-1,2,8,9,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 90681551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).