(3R,5R)-7-[5-[(3Z)-4-[[amino(anilino)methylidene]amino]buta-1,3-dien-2-yl]-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid

C30H36FN5O4 — CID 89358264

IUPAC(3R,5R)-7-[5-[(3Z)-4-[[amino(anilino)methylidene]amino]buta-1,3-dien-2-yl]-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid
SMILESC=C(/C=C\N=C(/N)Nc1ccccc1)c1c(-c2ccc(F)cc2)nc(C(C)C)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C30H36FN5O4/c1-19(2)29-35-27(21-9-11-22(31)12-10-21)28(36(29)16-14-24(37)17-25(38)18-26(39)40)20(3)13-15-33-30(32)34-23-7-5-4-6-8-23/h4-13,15,19,24-25,37-38H,3,14,16-18H2,1-2H3,(H,39,40)(H3,32,33,34)/b15-13-/t24-,25-/m1/s1
InChIKeyHPKWRQSFUNFSJF-VOQLSNMDSA-N
MW549.65 g/mol
LogP4.74
Rot. Bonds13

About (3R,5R)-7-[5-[(3Z)-4-[[amino(anilino)methylidene]amino]buta-1,3-dien-2-yl]-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid

(3R,5R)-7-[5-[(3Z)-4-[[amino(anilino)methylidene]amino]buta-1,3-dien-2-yl]-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 89358264) has the molecular formula C30H36FN5O4 and a molecular weight of 549.65 g/mol. Its IUPAC name is (3R,5R)-7-[5-[(3Z)-4-[[amino(anilino)methylidene]amino]buta-1,3-dien-2-yl]-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name(3R,5R)-7-[5-[(3Z)-4-[[amino(anilino)methylidene]amino]buta-1,3-dien-2-yl]-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid
PubChem CID89358264
Molecular FormulaC30H36FN5O4
Molecular Weight549.65 g/mol
Exact Mass549.28
IUPAC Name(3R,5R)-7-[5-[(3Z)-4-[[amino(anilino)methylidene]amino]buta-1,3-dien-2-yl]-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid
SMILESC=C(/C=C\N=C(/N)Nc1ccccc1)c1c(-c2ccc(F)cc2)nc(C(C)C)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C30H36FN5O4/c1-19(2)29-35-27(21-9-11-22(31)12-10-21)28(36(29)16-14-24(37)17-25(38)18-26(39)40)20(3)13-15-33-30(32)34-23-7-5-4-6-8-23/h4-13,15,19,24-25,37-38H,3,14,16-18H2,1-2H3,(H,39,40)(H3,32,33,34)/b15-13-/t24-,25-/m1/s1
InChIKeyHPKWRQSFUNFSJF-VOQLSNMDSA-N
XLogP4.74
TPSA145.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.65
LogP ≤ 54.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[5-[(3Z)-4-[[amino(anilino)methylidene]amino]buta-1,3-dien-2-yl]-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid?
The IUPAC name of (3R,5R)-7-[5-[(3Z)-4-[[amino(anilino)methylidene]amino]buta-1,3-dien-2-yl]-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid (CID 89358264) is (3R,5R)-7-[5-[(3Z)-4-[[amino(anilino)methylidene]amino]buta-1,3-dien-2-yl]-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for (3R,5R)-7-[5-[(3Z)-4-[[amino(anilino)methylidene]amino]buta-1,3-dien-2-yl]-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for (3R,5R)-7-[5-[(3Z)-4-[[amino(anilino)methylidene]amino]buta-1,3-dien-2-yl]-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid is C=C(/C=C\N=C(/N)Nc1ccccc1)c1c(-c2ccc(F)cc2)nc(C(C)C)n1CC[C@@H](O)C[C@@H](O)CC(=O)O.
What is the InChIKey of (3R,5R)-7-[5-[(3Z)-4-[[amino(anilino)methylidene]amino]buta-1,3-dien-2-yl]-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid?
The InChIKey is HPKWRQSFUNFSJF-VOQLSNMDSA-N. The full InChI is InChI=1S/C30H36FN5O4/c1-19(2)29-35-27(21-9-11-22(31)12-10-21)28(36(29)16-14-24(37)17-25(38)18-26(39)40)20(3)13-15-33-30(32)34-23-7-5-4-6-8-23/h4-13,15,19,24-25,37-38H,3,14,16-18H2,1-2H3,(H,39,40)(H3,32,33,34)/b15-13-/t24-,25-/m1/s1.
What are the key properties of (3R,5R)-7-[5-[(3Z)-4-[[amino(anilino)methylidene]amino]buta-1,3-dien-2-yl]-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid?
(3R,5R)-7-[5-[(3Z)-4-[[amino(anilino)methylidene]amino]buta-1,3-dien-2-yl]-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 549.65 g/mol, XLogP of 4.74, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[5-[(3Z)-4-[[amino(anilino)methylidene]amino]buta-1,3-dien-2-yl]-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 89358264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).