(1R,2S,5S,6R,15R)-18-amino-12-(4-amino-3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid

C37H51FN4O2 — CID 89242886

IUPAC(1R,2S,5S,6R,15R)-18-amino-12-(4-amino-3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid
SMILESCC1(C)CC2C3=C(c4ccc(N)c(F)c4)CC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@H]2[C@H](C(=O)O)C1
InChIInChI=1S/C37H51FN4O2/c1-33(2)16-22-20(23(17-33)32(43)44)10-12-37(7)29(22)21(19-8-9-26(39)25(38)14-19)15-28-35(5)18-24-30(41-42-31(24)40)34(3,4)27(35)11-13-36(28,37)6/h8-9,14,20,22-23,27-28H,10-13,15-18,39H2,1-7H3,(H,43,44)(H3,40,41,42)/t20-,22?,23+,27?,28?,35-,36+,37+/m0/s1
InChIKeyMZBNWDFCPDCSRO-LOXGCSGJSA-N
MW602.84 g/mol
LogP8.00
Rot. Bonds2

About (1R,2S,5S,6R,15R)-18-amino-12-(4-amino-3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid

(1R,2S,5S,6R,15R)-18-amino-12-(4-amino-3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid (PubChem CID 89242886) has the molecular formula C37H51FN4O2 and a molecular weight of 602.84 g/mol. Its IUPAC name is (1R,2S,5S,6R,15R)-18-amino-12-(4-amino-3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S,6R,15R)-18-amino-12-(4-amino-3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid
PubChem CID89242886
Molecular FormulaC37H51FN4O2
Molecular Weight602.84 g/mol
Exact Mass602.40
IUPAC Name(1R,2S,5S,6R,15R)-18-amino-12-(4-amino-3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid
SMILESCC1(C)CC2C3=C(c4ccc(N)c(F)c4)CC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@H]2[C@H](C(=O)O)C1
InChIInChI=1S/C37H51FN4O2/c1-33(2)16-22-20(23(17-33)32(43)44)10-12-37(7)29(22)21(19-8-9-26(39)25(38)14-19)15-28-35(5)18-24-30(41-42-31(24)40)34(3,4)27(35)11-13-36(28,37)6/h8-9,14,20,22-23,27-28H,10-13,15-18,39H2,1-7H3,(H,43,44)(H3,40,41,42)/t20-,22?,23+,27?,28?,35-,36+,37+/m0/s1
InChIKeyMZBNWDFCPDCSRO-LOXGCSGJSA-N
XLogP8.00
TPSA118.02 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.84
LogP ≤ 58.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,6R,15R)-18-amino-12-(4-amino-3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6R,15R)-18-amino-12-(4-amino-3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid?
The IUPAC name of (1R,2S,5S,6R,15R)-18-amino-12-(4-amino-3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid (CID 89242886) is (1R,2S,5S,6R,15R)-18-amino-12-(4-amino-3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid.
What is the SMILES notation for (1R,2S,5S,6R,15R)-18-amino-12-(4-amino-3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid?
The canonical SMILES for (1R,2S,5S,6R,15R)-18-amino-12-(4-amino-3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid is CC1(C)CC2C3=C(c4ccc(N)c(F)c4)CC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@H]2[C@H](C(=O)O)C1.
What is the InChIKey of (1R,2S,5S,6R,15R)-18-amino-12-(4-amino-3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid?
The InChIKey is MZBNWDFCPDCSRO-LOXGCSGJSA-N. The full InChI is InChI=1S/C37H51FN4O2/c1-33(2)16-22-20(23(17-33)32(43)44)10-12-37(7)29(22)21(19-8-9-26(39)25(38)14-19)15-28-35(5)18-24-30(41-42-31(24)40)34(3,4)27(35)11-13-36(28,37)6/h8-9,14,20,22-23,27-28H,10-13,15-18,39H2,1-7H3,(H,43,44)(H3,40,41,42)/t20-,22?,23+,27?,28?,35-,36+,37+/m0/s1.
What are the key properties of (1R,2S,5S,6R,15R)-18-amino-12-(4-amino-3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid?
(1R,2S,5S,6R,15R)-18-amino-12-(4-amino-3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid has a molecular weight of 602.84 g/mol, XLogP of 8.00, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6R,15R)-18-amino-12-(4-amino-3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid is sourced from PubChem (CID 89242886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).