(E)-7-[4-[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid

C31H29N3O4 — CID 10601707

IUPAC(E)-7-[4-[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
SMILESO=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)N[C@@H]3C[C@H]3c3ccccc3)co2)cc1)c1cccnc1
InChIInChI=1S/C31H29N3O4/c35-29(36)12-6-2-5-11-25(24-10-7-17-32-19-24)22-13-15-23(16-14-22)31-34-28(20-38-31)30(37)33-27-18-26(27)21-8-3-1-4-9-21/h1,3-4,7-11,13-17,19-20,26-27H,2,5-6,12,18H2,(H,33,37)(H,35,36)/b25-11+/t26-,27+/m0/s1
InChIKeySAKWDHBZKHMQPN-AZDWBHJSSA-N
MW507.59 g/mol
LogP6.10
Rot. Bonds11

About (E)-7-[4-[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid

(E)-7-[4-[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid (PubChem CID 10601707) has the molecular formula C31H29N3O4 and a molecular weight of 507.59 g/mol. Its IUPAC name is (E)-7-[4-[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-[4-[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
PubChem CID10601707
Molecular FormulaC31H29N3O4
Molecular Weight507.59 g/mol
Exact Mass507.22
IUPAC Name(E)-7-[4-[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
SMILESO=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)N[C@@H]3C[C@H]3c3ccccc3)co2)cc1)c1cccnc1
InChIInChI=1S/C31H29N3O4/c35-29(36)12-6-2-5-11-25(24-10-7-17-32-19-24)22-13-15-23(16-14-22)31-34-28(20-38-31)30(37)33-27-18-26(27)21-8-3-1-4-9-21/h1,3-4,7-11,13-17,19-20,26-27H,2,5-6,12,18H2,(H,33,37)(H,35,36)/b25-11+/t26-,27+/m0/s1
InChIKeySAKWDHBZKHMQPN-AZDWBHJSSA-N
XLogP6.10
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-7-[4-[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The IUPAC name of (E)-7-[4-[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid (CID 10601707) is (E)-7-[4-[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid.
What is the SMILES notation for (E)-7-[4-[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The canonical SMILES for (E)-7-[4-[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid is O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)N[C@@H]3C[C@H]3c3ccccc3)co2)cc1)c1cccnc1.
What is the InChIKey of (E)-7-[4-[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The InChIKey is SAKWDHBZKHMQPN-AZDWBHJSSA-N. The full InChI is InChI=1S/C31H29N3O4/c35-29(36)12-6-2-5-11-25(24-10-7-17-32-19-24)22-13-15-23(16-14-22)31-34-28(20-38-31)30(37)33-27-18-26(27)21-8-3-1-4-9-21/h1,3-4,7-11,13-17,19-20,26-27H,2,5-6,12,18H2,(H,33,37)(H,35,36)/b25-11+/t26-,27+/m0/s1.
What are the key properties of (E)-7-[4-[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
(E)-7-[4-[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid has a molecular weight of 507.59 g/mol, XLogP of 6.10, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[4-[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid is sourced from PubChem (CID 10601707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).